S 2613
기본 정보
- CAS
84272-64-0- 표준 SMILES
CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N(C(=O)CNC(=O)[C@@H](N)CCC(=O)N1CCCCC1)C(=O)[C@H](CCCN=C(N)N)Nc1ccc2c(=O)[nH][nH]c(=O)c2c1- InChIKey
RMPZEGFRAXPBPF-KXDOSHFCSA-N- 분자식
- C37H57N11O9
- 평균 분자량
- 799.9 g/mol
- 단동위원소 질량
- 799.43407244
개요
luminogenic peptide substrate
이름 및 식별자
- 우선 이름
- S 2613
- IUPAC
- tert-butyl N-[(2S,3S)-1-[[2-[[(2S)-2-amino-5-oxo-5-piperidin-1-ylpentanoyl]amino]acetyl]-[(2S)-5-(diaminomethylideneamino)-2-[(1,4-dioxo-2,3-dihydrophthalazin-6-yl)amino]pentanoyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
- 영어명
- L-Argininamide, N-((1,1-dimethylethoxy)carbonyl)-L-isoleucyl-5-oxo-5-( 1-piperidinyl)-L-norvalylglycyl-N-(1,2,3,4-tetrahydro-1,4-dioxo-6-phth alazinyl)-
- 분자식
- C37H57N11O9
- 분자량
- 799.92
이름 및 동의어
84272-64-0S 2613S-2613tert-Butyloxycarbonyl-isoleucyl-glutamyl-gamma-piperidyl-glycyl-arginyl-isoluminolL-Argininamide, N-((1,1-dimethylethoxy)carbonyl)-L-isoleucyl-5-oxo-5-(1-piperidinyl)-L-norvalylglycyl-N-(1,2,3,4-tetrahydro-1,4-dioxo-6-phthalazinyl)-RefChem:180439tert-butyl N-[(2S,3S)-1-[[2-[[(2S)-2-amino-5-oxo-5-piperidin-1-ylpentanoyl]amino]acetyl]-[(2S)-5-(diaminomethylideneamino)-2-[(1,4-dioxo-2,3-dihydrophthalazin-6-yl)amino]pentanoyl]amino]-3-methyl-1-oxopentan-2-yl]carbamateBoc-ile-glu-piperidyl-gly-arg-isoluminolDTXSID701004581(2S)-2-Amino-N-(2-{(2S)-N-{N-[tert-butoxy(hydroxy)methylidene]-L-isoleucyl}-5-(carbamimidoylamino)-2-[(1,4-dihydroxyphthalazin-6-yl)amino]pentanamido}-2-oxoethyl)-5-oxo-5-(piperidin-1-yl)pentanimidic acid2-Amino-N-[2-({N-[tert-butoxy(hydroxy)methylidene]isoleucyl}{5-carbamimidamido-2-[(1,4-dihydroxyphthalazin-6-yl)amino]pentanoyl}amino)-2-oxoethyl]-5-oxo-5-(piperidin-1-yl)pentanimidic acidL-Argininamide, N-((1,1-dimethylethoxy)carbonyl)-L-isoleucyl-5-oxo-5-( 1-piperidinyl)-L-norvalylglycyl-N-(1,2,3,4-tetrahydro-1,4-dioxo-6-phth alazinyl)-
물성
구조 계산 물성
- XLogP
- 0.3
- 극성 표면적
- 303 Ų
- 수소 결합 공여자 수
- 8
- 수소 결합 수용자 수
- 12
- 회전 가능 결합 수
- 19
- 무거운 원자 수
- 57
- 형식 전하
- 0
- 복잡도
- 1,510
물리화학적 성질
- 밀도
- 1.407 · 1.407±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- 산도 계수 (pKa)
- 7.834 · 7.834±0.20(predicted)
관련 반응
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