N-[1-[[1-[[1-[(3-amino-3-oxopropyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-(butanoylamino)-4-phenylcyclohexane-1-carboxamide

C48H61N9O6 — CID 21350542

About N-[1-[[1-[[1-[(3-amino-3-oxopropyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-(butanoylamino)-4-phenylcyclohexane-1-carboxamide

N-[1-[[1-[[1-[(3-amino-3-oxopropyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-(butanoylamino)-4-phenylcyclohexane-1-carboxamide (PubChem CID 21350542) has the molecular formula C48H61N9O6 and a molecular weight of 860.07 g/mol. Its IUPAC name is N-[1-[[1-[[1-[(3-amino-3-oxopropyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-(butanoylamino)-4-phenylcyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-[1-[[1-[[1-[(3-amino-3-oxopropyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-(butanoylamino)-4-phenylcyclohexane-1-carboxamide
• PubChem CID: 21350542
• Molecular Formula: C48H61N9O6
• Molecular Weight: 860.07 g/mol
• Exact Mass: 859.47
• IUPAC Name: N-[1-[[1-[[1-[(3-amino-3-oxopropyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-(butanoylamino)-4-phenylcyclohexane-1-carboxamide
• SMILES: CCCC(=O)NC1(C(=O)NC(Cc2ccccc2)C(=O)NC(CCCN=C(N)N)C(=O)NC(Cc2ccc3ccccc3c2)C(=O)NCCC(N)=O)CCC(c2ccccc2)CC1
• InChI: InChI=1S/C48H61N9O6/c1-2-12-42(59)57-48(25-22-36(23-26-48)34-15-7-4-8-16-34)46(63)56-40(30-32-13-5-3-6-14-32)45(62)54-38(19-11-27-53-47(50)51)44(61)55-39(43(60)52-28-24-41(49)58)31-33-20-21-35-17-9-10-18-37(35)29-33/h3-10,13-18,20-21,29,36,38-40H,2,11-12,19,22-28,30-31H2,1H3,(H2,49,58)(H,52,60)(H,54,62)(H,55,61)(H,56,63)(H,57,59)(H4,50,51,53)
• InChIKey: GDMWDRLPDNFNGC-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 252.99 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 22
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	860.07
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[[1-[[1-[(3-amino-3-oxopropyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-(butanoylamino)-4-phenylcyclohexane-1-carboxamide?

The IUPAC name of N-[1-[[1-[[1-[(3-amino-3-oxopropyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-(butanoylamino)-4-phenylcyclohexane-1-carboxamide (CID 21350542) is N-[1-[[1-[[1-[(3-amino-3-oxopropyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-(butanoylamino)-4-phenylcyclohexane-1-carboxamide.

What is the SMILES notation for N-[1-[[1-[[1-[(3-amino-3-oxopropyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-(butanoylamino)-4-phenylcyclohexane-1-carboxamide?

The canonical SMILES for N-[1-[[1-[[1-[(3-amino-3-oxopropyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-(butanoylamino)-4-phenylcyclohexane-1-carboxamide is CCCC(=O)NC1(C(=O)NC(Cc2ccccc2)C(=O)NC(CCCN=C(N)N)C(=O)NC(Cc2ccc3ccccc3c2)C(=O)NCCC(N)=O)CCC(c2ccccc2)CC1.

What is the InChIKey of N-[1-[[1-[[1-[(3-amino-3-oxopropyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-(butanoylamino)-4-phenylcyclohexane-1-carboxamide?

The InChIKey is GDMWDRLPDNFNGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H61N9O6/c1-2-12-42(59)57-48(25-22-36(23-26-48)34-15-7-4-8-16-34)46(63)56-40(30-32-13-5-3-6-14-32)45(62)54-38(19-11-27-53-47(50)51)44(61)55-39(43(60)52-28-24-41(49)58)31-33-20-21-35-17-9-10-18-37(35)29-33/h3-10,13-18,20-21,29,36,38-40H,2,11-12,19,22-28,30-31H2,1H3,(H2,49,58)(H,52,60)(H,54,62)(H,55,61)(H,56,63)(H,57,59)(H4,50,51,53).

What are the key properties of N-[1-[[1-[[1-[(3-amino-3-oxopropyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-(butanoylamino)-4-phenylcyclohexane-1-carboxamide?

N-[1-[[1-[[1-[(3-amino-3-oxopropyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-(butanoylamino)-4-phenylcyclohexane-1-carboxamide has a molecular weight of 860.07 g/mol, XLogP of 3.14, 22 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[1-[[1-[(3-amino-3-oxopropyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-(butanoylamino)-4-phenylcyclohexane-1-carboxamide is sourced from PubChem (CID 21350542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).