2-{[1-(2-amino-3-phenylpropanoyl)piperidin-2-yl]formamido}-5-carbamimidamido-N-(4-nitrophenyl)pentanamide; acetic acid

2-{[1-(2-amino-3-phenylpropanoyl)piperidin-2-yl]formamido}-5-carbamimidamido-N-(4-nitrophenyl)pentanamide; acetic acid

Formula: C29H40N8O7

SMILES: CC(O)=O.NC(CC1=CC=CC=C1)C(=O)N1CCCCC1C(=O)NC(CCCNC(N)=N)C(=O)NC1=CC=C(C=C1)[N+]([O-])=O

IUPAC: 2-{[1-(2-amino-3-phenylpropanoyl)piperidin-2-yl]formamido}-5-carbamimidamido-N-(4-nitrophenyl)pentanamide; acetic acid

InChI: InChI=1/C27H36N8O5.C2H4O2/c28-21(17-18-7-2-1-3-8-18)26(38)34-16-5-4-10-23(34)25(37)33-22(9-6-15-31-27(29)30)24(36)32-19-11-13-20(14-12-19)35(39)40;1-2(3)4/h1-3,7-8,11-14,21-23H,4-6,9-10,15-17,28H2,(H,32,36)(H,33,37)(H4,29,30,31);1H3,(H,3,4)

Composition: C (56.85%), H (6.58%), N (18.29%), O (18.28%)

Molar Mass: 612.688

Atom Count: 84

Heavy Atom Count: 44

Properties

Properties

Common Names	N/A
Aromatic Ring Count	2
Asymmetric Atom Count	3
Exact Mass	612.30199566
Formal Charge	0
FSP3	0.41
Hetero Ring Count	1
Hydrogen Bond Acceptor Count	9
Hydrogen Bond Donor Count	6
InChIKey	YVHLNJUMPNYROS-UHFFFAOYNA-N
Lipinski's Rule of Five
Molar Refractivity	160.02
Topological Polar Surface Area	209.57
Polarizability	56.88
Ring Count	3
Rotatable Bond Count	12

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Purity	LeadTime	Formula		UnitPrice
98%	<10 Days	C29H40N8O7		Quote Only