(3R)-4-[[(1S,2S)-2-[[(3S)-3-[[(2S)-2-[[(2S)-2-amino-4-(dimethylamino)butanoyl]amino]-3-methoxypropanoyl]-methylamino]-4-(4-chlorophenyl)butanoyl]amino]cyclohexyl]-methylamino]-3-[(1-oxidopyridin-1-ium-2-yl)methyl]-4-oxobutanoic acid

C₃₈H₅₆ClN₇O₈ — CID 156778315

About (3R)-4-[[(1S,2S)-2-[[(3S)-3-[[(2S)-2-[[(2S)-2-amino-4-(dimethylamino)butanoyl]amino]-3-methoxypropanoyl]-methylamino]-4-(4-chlorophenyl)butanoyl]amino]cyclohexyl]-methylamino]-3-[(1-oxidopyridin-1-ium-2-yl)methyl]-4-oxobutanoic acid

(3R)-4-[[(1S,2S)-2-[[(3S)-3-[[(2S)-2-[[(2S)-2-amino-4-(dimethylamino)butanoyl]amino]-3-methoxypropanoyl]-methylamino]-4-(4-chlorophenyl)butanoyl]amino]cyclohexyl]-methylamino]-3-[(1-oxidopyridin-1-ium-2-yl)methyl]-4-oxobutanoic acid (PubChem CID 156778315) has the molecular formula C₃₈H₅₆ClN₇O₈ and a molecular weight of 774.36 g/mol. Its IUPAC name is (3R)-4-[[(1S,2S)-2-[[(3S)-3-[[(2S)-2-[[(2S)-2-amino-4-(dimethylamino)butanoyl]amino]-3-methoxypropanoyl]-methylamino]-4-(4-chlorophenyl)butanoyl]amino]cyclohexyl]-methylamino]-3-[(1-oxidopyridin-1-ium-2-yl)methyl]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3R)-4-[[(1S,2S)-2-[[(3S)-3-[[(2S)-2-[[(2S)-2-amino-4-(dimethylamino)butanoyl]amino]-3-methoxypropanoyl]-methylamino]-4-(4-chlorophenyl)butanoyl]amino]cyclohexyl]-methylamino]-3-[(1-oxidopyridin-1-ium-2-yl)methyl]-4-oxobutanoic acid
• PubChem CID: 156778315
• Molecular Formula: C₃₈H₅₆ClN₇O₈
• Molecular Weight: 774.36 g/mol
• Exact Mass: 773.39
• IUPAC Name: (3R)-4-[[(1S,2S)-2-[[(3S)-3-[[(2S)-2-[[(2S)-2-amino-4-(dimethylamino)butanoyl]amino]-3-methoxypropanoyl]-methylamino]-4-(4-chlorophenyl)butanoyl]amino]cyclohexyl]-methylamino]-3-[(1-oxidopyridin-1-ium-2-yl)methyl]-4-oxobutanoic acid
• SMILES: COC[C@H](NC(=O)[C@@H](N)CCN(C)C)C(=O)N(C)[C@H](CC(=O)N[C@H]1CCCC[C@@H]1N(C)C(=O)[C@@H](CC(=O)O)Cc1cccc[n+]1[O-])Cc1ccc(Cl)cc1
• InChI: InChI=1S/C38H56ClN7O8/c1-43(2)19-17-30(40)36(50)42-32(24-54-5)38(52)44(3)29(20-25-13-15-27(39)16-14-25)23-34(47)41-31-11-6-7-12-33(31)45(4)37(51)26(22-35(48)49)21-28-10-8-9-18-46(28)53/h8-10,13-16,18,26,29-33H,6-7,11-12,17,19-24,40H2,1-5H3,(H,41,47)(H,42,50)(H,48,49)/t26-,29+,30+,31+,32+,33+/m1/s1
• InChIKey: CUKWDSFYXDRTFA-VCDNNQQPSA-N
• XLogP: 1.36
• TPSA: 201.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	774.36
LogP ≤ 5	1.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[[(1S,2S)-2-[[(3S)-3-[[(2S)-2-[[(2S)-2-amino-4-(dimethylamino)butanoyl]amino]-3-methoxypropanoyl]-methylamino]-4-(4-chlorophenyl)butanoyl]amino]cyclohexyl]-methylamino]-3-[(1-oxidopyridin-1-ium-2-yl)methyl]-4-oxobutanoic acid?

The IUPAC name of (3R)-4-[[(1S,2S)-2-[[(3S)-3-[[(2S)-2-[[(2S)-2-amino-4-(dimethylamino)butanoyl]amino]-3-methoxypropanoyl]-methylamino]-4-(4-chlorophenyl)butanoyl]amino]cyclohexyl]-methylamino]-3-[(1-oxidopyridin-1-ium-2-yl)methyl]-4-oxobutanoic acid (CID 156778315) is (3R)-4-[[(1S,2S)-2-[[(3S)-3-[[(2S)-2-[[(2S)-2-amino-4-(dimethylamino)butanoyl]amino]-3-methoxypropanoyl]-methylamino]-4-(4-chlorophenyl)butanoyl]amino]cyclohexyl]-methylamino]-3-[(1-oxidopyridin-1-ium-2-yl)methyl]-4-oxobutanoic acid.

What is the SMILES notation for (3R)-4-[[(1S,2S)-2-[[(3S)-3-[[(2S)-2-[[(2S)-2-amino-4-(dimethylamino)butanoyl]amino]-3-methoxypropanoyl]-methylamino]-4-(4-chlorophenyl)butanoyl]amino]cyclohexyl]-methylamino]-3-[(1-oxidopyridin-1-ium-2-yl)methyl]-4-oxobutanoic acid?

The canonical SMILES for (3R)-4-[[(1S,2S)-2-[[(3S)-3-[[(2S)-2-[[(2S)-2-amino-4-(dimethylamino)butanoyl]amino]-3-methoxypropanoyl]-methylamino]-4-(4-chlorophenyl)butanoyl]amino]cyclohexyl]-methylamino]-3-[(1-oxidopyridin-1-ium-2-yl)methyl]-4-oxobutanoic acid is COC[C@H](NC(=O)[C@@H](N)CCN(C)C)C(=O)N(C)[C@H](CC(=O)N[C@H]1CCCC[C@@H]1N(C)C(=O)[C@@H](CC(=O)O)Cc1cccc[n+]1[O-])Cc1ccc(Cl)cc1.

What is the InChIKey of (3R)-4-[[(1S,2S)-2-[[(3S)-3-[[(2S)-2-[[(2S)-2-amino-4-(dimethylamino)butanoyl]amino]-3-methoxypropanoyl]-methylamino]-4-(4-chlorophenyl)butanoyl]amino]cyclohexyl]-methylamino]-3-[(1-oxidopyridin-1-ium-2-yl)methyl]-4-oxobutanoic acid?

The InChIKey is CUKWDSFYXDRTFA-VCDNNQQPSA-N. The full InChI is InChI=1S/C38H56ClN7O8/c1-43(2)19-17-30(40)36(50)42-32(24-54-5)38(52)44(3)29(20-25-13-15-27(39)16-14-25)23-34(47)41-31-11-6-7-12-33(31)45(4)37(51)26(22-35(48)49)21-28-10-8-9-18-46(28)53/h8-10,13-16,18,26,29-33H,6-7,11-12,17,19-24,40H2,1-5H3,(H,41,47)(H,42,50)(H,48,49)/t26-,29+,30+,31+,32+,33+/m1/s1.

What are the key properties of (3R)-4-[[(1S,2S)-2-[[(3S)-3-[[(2S)-2-[[(2S)-2-amino-4-(dimethylamino)butanoyl]amino]-3-methoxypropanoyl]-methylamino]-4-(4-chlorophenyl)butanoyl]amino]cyclohexyl]-methylamino]-3-[(1-oxidopyridin-1-ium-2-yl)methyl]-4-oxobutanoic acid?

(3R)-4-[[(1S,2S)-2-[[(3S)-3-[[(2S)-2-[[(2S)-2-amino-4-(dimethylamino)butanoyl]amino]-3-methoxypropanoyl]-methylamino]-4-(4-chlorophenyl)butanoyl]amino]cyclohexyl]-methylamino]-3-[(1-oxidopyridin-1-ium-2-yl)methyl]-4-oxobutanoic acid has a molecular weight of 774.36 g/mol, XLogP of 1.36, 20 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-4-[[(1S,2S)-2-[[(3S)-3-[[(2S)-2-[[(2S)-2-amino-4-(dimethylamino)butanoyl]amino]-3-methoxypropanoyl]-methylamino]-4-(4-chlorophenyl)butanoyl]amino]cyclohexyl]-methylamino]-3-[(1-oxidopyridin-1-ium-2-yl)methyl]-4-oxobutanoic acid is sourced from PubChem (CID 156778315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156778315 — identifiers, structure, computed properties (public domain)

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