디스코바하민A
3-amino-N-[1-[4-[(E)-3-[[(2S)-1-[[(4S)-4-amino-5-[(2S)-2-[(2S)-2-aminopentanoyl]-2-formyl-3-(2-hydroxy-3-methylpentanoyl)-3H-pyrrol-1-yl]-5-oxopentyl]amino]-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-oxoprop-1-enyl]-1,3-oxazol-2-yl]ethyl]-5-methyl-2-oxohexanamide
기본 정보
- CAS
155547-93-6- 표준 SMILES
CCC[C@H](N)C(=O)[C@@]1(C=O)C(C(=O)C(O)C(C)CC)C=CN1C(=O)[C@@H](N)CCCNC(=O)[C@H](Cc1c[nH]c2ccc(O)cc12)NC(=O)/C=C/c1coc(C(C)NC(=O)C(=O)C(N)CC(C)C)n1- InChIKey
IKIDULYSIBTEOW-JOHKBFABSA-N- 분자식
- C47H65N9O11
- 평균 분자량
- 932.1 g/mol
- 단동위원소 질량
- 931.48035392
개요
IKIDULYSIBTEOW-JOHKBFABSA-N has been reported in Discodermia with data available.
이름 및 식별자
- 우선 이름
- 3-amino-N-[1-[4-[(E)-3-[[(2S)-1-[[(4S)-4-amino-5-[(2S)-2-[(2S)-2-aminopentanoyl]-2-formyl-3-(2-hydroxy-3-methylpentanoyl)-3H-pyrrol-1-yl]-5-oxopentyl]amino]-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-oxoprop-1-enyl]-1,3-oxazol-2-yl]ethyl]-5-methyl-2-oxohexanamide
- IUPAC
- 3-amino-N-[1-[4-[(E)-3-[[(2S)-1-[[(4S)-4-amino-5-[(2S)-2-[(2S)-2-aminopentanoyl]-2-formyl-3-(2-hydroxy-3-methylpentanoyl)-3H-pyrrol-1-yl]-5-oxopentyl]amino]-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-oxoprop-1-enyl]-1,3-oxazol-2-yl]ethyl]-5-methyl-2-oxohexanamide
- 현지명
- 디스코바하민A
- 영어명
- Discobahamin A
- 분자식
- C47H65N9O11
- 분자량
- 932.07
이름 및 동의어
3-amino-N-[1-[4-[(E)-3-[[(2S)-1-[[(4S)-4-amino-5-[(2S)-2-[(2S)-2-aminopentanoyl]-2-formyl-3-(2-hydroxy-3-methylpentanoyl)-3H-pyrrol-1-yl]-5-oxopentyl]amino]-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-oxoprop-1-enyl]-1,3-oxazol-2-yl]ethyl]-5-methyl-2-oxohexanamide디스코바하민ADiscobahamin AL-Proline, 2-hydroxy-3-methylpentanoyl-L-norvalyl-N5-[N-[3-[2-[1-[(3-amino-5-methyl-1,2-dioxohexyl)amino]ethyl]-4-oxazolyl]-1-oxo-2-propenyl]-5-hydroxy-L-tryptophyl]-L-ornithyl-, cyclic (4→3)-peptide (9CI)
데이터베이스 식별자
- CAS
155547-93-6- PubChem CID
- 6443505
물성
구조 계산 물성
- XLogP
- 1.4
- 극성 표면적
- 336 Ų
- 수소 결합 공여자 수
- 9
- 수소 결합 수용자 수
- 15
- 회전 가능 결합 수
- 26
- 무거운 원자 수
- 67
- 형식 전하
- 0
- 복잡도
- 1,830
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