(4S)-4-[[4-[[(2R)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]quinoline-3-carbonyl]amino]-5-amino-5-oxopentanoic acid

Update Time: 2025-04-25 16:33:36

	Common Name	(4S)-4-[[4-[[(2R)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]quinoline-3-carbonyl]amino]-5-amino-5-oxopentanoic acid	English Name	(4S)-4-[[4-[[(2R)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]quinoline-3-carbonyl]amino]-5-amino-5-oxopentanoic acid
	CAS NO.	N/A	Molecular Weight	514.5
	Density	N/A	Boiling Point	N/A
	Molecular Formula	C₂₃H₃₀N₈O₆	Melting Point	N/A
	MSDS	N/A	Flash Point	N/A
	Symbol	N/A	Signal Word	N/A

Properties

English Name	(4S)-4-[[4-[[(2R)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]quinoline-3-carbonyl]amino]-5-amino-5-oxopentanoic acid

Molecular Formula	C23H30N8O6
Molecular Weight	514.5
Exact Mass	514.22883071
LogP	-1.40
Standard SMILES	CC(=O)NC(CCCN=C(N)N)C(=O)Nc1c(C(=O)NC(CCC(=O)O)C(N)=O)cnc2ccccc12
Canonical SMILES	CC(=O)NC(CCCN=C(N)N)C(=O)NC1=C(C=NC2=CC=CC=C21)C(=O)NC(CCC(=O)O)C(=O)N
Isomeric SMILES	CC(=O)N[C@H](CCCN=C(N)N)C(=O)NC1=C(C=NC2=CC=CC=C21)C(=O)N[C@@H](CCC(=O)O)C(=O)N
Standard InChI Identifier	InChI=1S/C23H30N8O6/c1-12(32)29-17(7-4-10-27-23(25)26)22(37)31-19-13-5-2-3-6-15(13)28-11-14(19)21(36)30-16(20(24)35)8-9-18(33)34/h2-3,5-6,11,16-17H,4,7-10H2,1H3,(H2,24,35)(H,29,32)(H,30,36)(H,33,34)(H4,25,26,27)(H,28,31,37)/t16-,17+/m0/s1
Standard InChI Key	XIYUERVPDRUNQC-DLBZAZTESA-N
Compound Complexity	877.00
computational chemistry	Hydrogen Bond Acceptor Count：8 Hydrogen Bond Donor Count：7 Rotatable Bond Count：13 Heavy Atom Count：37 Total Chiral Atom Count：2 Defined Chiral Atom Count：2 Undefined Chiral Atom Count：0 Total Chiral Bond Count：0 Defined Chiral Bond Count：0 Undefined Chiral Bond Count：0 Isotope Atom Count：0 Covalent Unit Count：1 Tautomer Count：-1 Monoisotopic Mass：514.22883071