N-[1-[[6-[[amino(anilino)methylidene]amino]-1-[[1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-(butanoylamino)-4-phenylcyclohexane-1-carboxamide

C52H64N10O6 — CID 21350543

About N-[1-[[6-[[amino(anilino)methylidene]amino]-1-[[1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-(butanoylamino)-4-phenylcyclohexane-1-carboxamide

N-[1-[[6-[[amino(anilino)methylidene]amino]-1-[[1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-(butanoylamino)-4-phenylcyclohexane-1-carboxamide (PubChem CID 21350543) has the molecular formula C52H64N10O6 and a molecular weight of 925.15 g/mol. Its IUPAC name is N-[1-[[6-[[amino(anilino)methylidene]amino]-1-[[1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-(butanoylamino)-4-phenylcyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-[1-[[6-[[amino(anilino)methylidene]amino]-1-[[1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-(butanoylamino)-4-phenylcyclohexane-1-carboxamide
• PubChem CID: 21350543
• Molecular Formula: C52H64N10O6
• Molecular Weight: 925.15 g/mol
• Exact Mass: 924.50
• IUPAC Name: N-[1-[[6-[[amino(anilino)methylidene]amino]-1-[[1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-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(CCCC/N=C(\N)Nc2ccccc2)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NCC(N)=O)CCC(c2ccccc2)CC1
• InChI: InChI=1S/C52H64N10O6/c1-2-16-46(64)62-52(28-26-37(27-29-52)36-19-8-4-9-20-36)50(68)61-43(31-35-17-6-3-7-18-35)49(67)59-42(25-14-15-30-55-51(54)58-39-21-10-5-11-22-39)48(66)60-44(47(65)57-34-45(53)63)32-38-33-56-41-24-13-12-23-40(38)41/h3-13,17-24,33,37,42-44,56H,2,14-16,25-32,34H2,1H3,(H2,53,63)(H,57,65)(H,59,67)(H,60,66)(H,61,68)(H,62,64)(H3,54,55,58)
• InChIKey: ZYFCGWXPHTUZLZ-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 254.79 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 7
• Rotatable Bonds: 23
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	925.15
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	9
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-[[6-[[amino(anilino)methylidene]amino]-1-[[1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-(butanoylamino)-4-phenylcyclohexane-1-carboxamide?

The IUPAC name of N-[1-[[6-[[amino(anilino)methylidene]amino]-1-[[1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-(butanoylamino)-4-phenylcyclohexane-1-carboxamide (CID 21350543) is N-[1-[[6-[[amino(anilino)methylidene]amino]-1-[[1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-(butanoylamino)-4-phenylcyclohexane-1-carboxamide.

What is the SMILES notation for N-[1-[[6-[[amino(anilino)methylidene]amino]-1-[[1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-(butanoylamino)-4-phenylcyclohexane-1-carboxamide?

The canonical SMILES for N-[1-[[6-[[amino(anilino)methylidene]amino]-1-[[1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-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(CCCC/N=C(\N)Nc2ccccc2)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NCC(N)=O)CCC(c2ccccc2)CC1.

What is the InChIKey of N-[1-[[6-[[amino(anilino)methylidene]amino]-1-[[1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-(butanoylamino)-4-phenylcyclohexane-1-carboxamide?

The InChIKey is ZYFCGWXPHTUZLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H64N10O6/c1-2-16-46(64)62-52(28-26-37(27-29-52)36-19-8-4-9-20-36)50(68)61-43(31-35-17-6-3-7-18-35)49(67)59-42(25-14-15-30-55-51(54)58-39-21-10-5-11-22-39)48(66)60-44(47(65)57-34-45(53)63)32-38-33-56-41-24-13-12-23-40(38)41/h3-13,17-24,33,37,42-44,56H,2,14-16,25-32,34H2,1H3,(H2,53,63)(H,57,65)(H,59,67)(H,60,66)(H,61,68)(H,62,64)(H3,54,55,58).

What are the key properties of N-[1-[[6-[[amino(anilino)methylidene]amino]-1-[[1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-(butanoylamino)-4-phenylcyclohexane-1-carboxamide?

N-[1-[[6-[[amino(anilino)methylidene]amino]-1-[[1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-(butanoylamino)-4-phenylcyclohexane-1-carboxamide has a molecular weight of 925.15 g/mol, XLogP of 4.62, 23 rotatable bonds, 9 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[6-[[amino(anilino)methylidene]amino]-1-[[1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-(butanoylamino)-4-phenylcyclohexane-1-carboxamide is sourced from PubChem (CID 21350543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).