기본 정보
- CAS
2407527-16-4- 표준 SMILES
COc1ccc(C[C@@H]2NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]3[C@@H]4CCN3C(=O)[C@@H]3Cc5cn(c6ccc(F)cc56)CCCCCCN(Cc5ccc(cc5)CCNC(=O)[C@]5(C)CCCN5C2=O)C(=O)CCC(=O)N[C@@H](C)C(=O)N[C@H](CNC(=O)CCCCC[N+](C)(C)C)C(=O)N[C@@H](Cc2cccc(c2)CNC(=O)CO4)C(=O)N3)cc1.[Cl-]- InChIKey
CLOLWQCFULXMAR-QQCDJELVSA-N- 분자식
- C82H110ClFN14O15
- 평균 분자량
- 1,586.3 g/mol
- 단동위원소 질량
- 1,584.7947647
이름 및 식별자
- 우선 이름
- Enlicitide Chloride
- IUPAC
- [6-[[(11S,17S,20S,23S,27S,39S,42S,63S,66R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11,63-dimethyl-10,16,19,22,30,40,58,61,64,67,70-undecaoxo-28-oxa-1,9,15,18,21,24,31,41,51,62,65,68-dodecazanonacyclo[37.18.11.23,6.124,42.133,37.144,51.011,15.023,27.045,50]triheptaconta-3(73),4,6(72),33,35,37(71),44(69),45(50),46,48-decaen-66-yl]methylamino]-6-oxohexyl]-trimethylazanium chloride
- 영어명
- L-Proline, L-alanyl-3-[[1-oxo-6-(trimethylammonio)hexyl]amino]-D-alanyl-3-[[(2-hydroxyacetyl)amino]methyl]-L-phenylalanyl-1-[6-[[[4-(2-aminoethyl)phenyl]methyl](3-carboxy-1-oxopropyl)amino]hexyl]-5-fluoro-L-tryptophyl-(3S)-3-hydroxy-L-prolyl-L-threonyl-O-methyl-L-tyrosyl-2-methyl-, (4→1),(8→4)-dilac…
- 분자식
- C82H110FN14O15.Cl
- 분자량
- 1586.29
이름 및 동의어
Enlicitide chloride2407527-16-43D2DNA8NXKRefChem:1084095Enlicitide (chloride)MK-0616 (chloride)Chlorure d'enlicitideChloruro de enlicitidaENLICITIDE CHLORIDE (MK-0616)enlicitide chloride [INN]orb2645918CHEMBL6067978
이름 더 보기
EnlicitideEnlicitide (MK-0616)L-Proline, L-alanyl-3-[[1-oxo-6-(trimethylammonio)hexyl]amino]-D-alanyl-3-[[(2-hydroxyacetyl)amino]methyl]-L-phenylalanyl-1-[6-[[[4-(2-aminoethyl)phenyl]methyl](3-carboxy-1-oxopropyl)amino]hexyl]-5-fluoro-L-tryptophyl-(3S)-3-hydroxy-L-prolyl-L-threonyl-O-methyl-L-tyrosyl-2-methyl-, (4→1),(8→4)-dilac…L-Proline, L-alanyl-3-[[1-oxo-6-(trimethylammonio)hexyl]amino]-D-alanyl-3-[[(2-hydroxyacetyl)amino]methyl]-L-phenylalanyl-1-[6-[[[4-(2-aminoethyl)phenyl]methyl](3-carboxy-1-oxopropyl)amino]hexyl]-5-fluoro-L-tryptophyl-(3S)-3-hydroxy-L-prolyl-L-threonyl-O-methyl-L-tyrosyl-2-methyl-, (4→1),(8→4)-dilactam, cyclic (3→5)-ether, chloride (1:1)
물성
구조 계산 물성
- 극성 표면적
- 366 Ų
- 수소 결합 공여자 수
- 10
- 수소 결합 수용자 수
- 17
- 회전 가능 결합 수
- 12
- 무거운 원자 수
- 113
- 형식 전하
- 0
- 복잡도
- 3,240
물리화학적 성질
- 물리적 상태
- Solid
- 색상
- White to off-white
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