Name: Py-MAA-Val-Cit-PAB-DX8951
Rating: 5 (10 reviews)

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HIT ID:HIT218850652
Cas No:2504068-37-3
常用名:Py-MAA-Val-Cit-PAB-DX8951
IUPAC:{4-[(2S)-2-[(2S)-2-[2-({3-[3,5-bis(prop-2-enoyl)-1,3,5-triazinan-1-yl]-3-oxopropyl}sulfanyl)acetamido]-3-methylbutanamido]-5-(carbamoylamino)pentanamido]phenyl}methyl N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.0^{2,14}.0^{4,13}.0^{6,11}.0^{20,24}]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamate
IUPAC:{4-[(2S)-2-[(2S)-2-[2-({3-[3,5-bis(prop-2-enoyl)-1,3,5-triazinan-1-yl]-3-oxopropyl}sulfanyl)acetamido]-3-methylbutanamido]-5-(carbamoylamino)pentanamido]phenyl}methyl N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.0^{2,14}.0^{4,13}.0^{6,11}.0^{20,24}]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamate
InChI key:QCOSBMMLBURRKK-VEEKBORCSA-N

分子式:C57H66FN11O13S
分子量:1164.28
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4cc(F)c(C)c5CC[C@H](NC(=O)OCc6ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CSCCC(=O)N7CN(CN(C7)C(=O)C=C)C(=O)C=C)C(C)C)cc6)c(c3Cn1c2=O)c45
SMILES:CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4cc(F)c(C)c5CC[C@H](NC(=O)OCc6ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CSCCC(=O)N7CN(CN(C7)C(=O)C=C)C(=O)C=C)C(C)C)cc6)c(c3Cn1c2=O)c45

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