549506-83-4
(3S)-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-THIAZOLYLCARBONYL)BUTYL]HEXAHYDRO-2-OXO-3-[[(PHENYLMETHYL)SULFONYL]AMINO]-1H-AZEPINE-1-ACETAMIDE
Name(3S)-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-THIAZOLYLCARBONYL)BUTYL]HEXAHYDRO-2-OXO-3-[[(PHENYLMETHYL)SULFONYL]AMINO]-1H-AZEPINE-1-ACETAMIDE
1Identification
【Name】
(3S)-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-THIAZOLYLCARBONYL)BUTYL]HEXAHYDRO-2-OXO-3-[[(PHENYLMETHYL)SULFONYL]AMINO]-1H-AZEPINE-1-ACETAMIDE
【CAS】
【MDL】
MFCD18252932
【English Synonyms】
【Formula】
C24 H33 N7 O5 S2
【MolWeight】
563.701
【Inchi】
InChI=1S/C24H33N7O5S2/c25-24(26)28-11-6-10-18(21(33)22-27-12-14-37-22)29-20(32)15-31-13-5-4-9-19(23(31)34)30-38(35,36)16-17-7-2-1-3-8-17/h1-3,7-8,12,14,18-19,30H,4-6,9-11,13,15-16H2,(H,29,32)(H4,25,26,28)/t18-,19-/m0/s1
【InChIKey】
InChIKey=OWESYYYFYGKROZ-OALUTQOASA-N
【SMILES】
c1ccc(cc1)CS(=O)(=O)N[C@H]2CCCCN(C2=O)CC(=O)N[C@@H](CCCNC(=N)N)C(=O)c3nccs3
【MOL File】
(3S)-N-[(1S)-4-[(AMI….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:5
H bond acceptor:12
XLogP3:-4.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
(3S)-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-THIAZOLYLCARBONYL)BUTYL]HEXAHYDRO-2-OXO-3-[[(PHENYLMETHYL)SULFONYL]AMINO]-1H-AZEPINE-1-ACETAMIDE.cml