1-acetamido-N-[1-[[1-[(1-amino-1-oxobutan-2-yl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylcyclohexane-1-carboxamide

C29H46N8O5 — CID 21350554

About 1-acetamido-N-[1-[[1-[(1-amino-1-oxobutan-2-yl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylcyclohexane-1-carboxamide

1-acetamido-N-[1-[[1-[(1-amino-1-oxobutan-2-yl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylcyclohexane-1-carboxamide (PubChem CID 21350554) has the molecular formula C29H46N8O5 and a molecular weight of 586.74 g/mol. Its IUPAC name is 1-acetamido-N-[1-[[1-[(1-amino-1-oxobutan-2-yl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylcyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 1-acetamido-N-[1-[[1-[(1-amino-1-oxobutan-2-yl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylcyclohexane-1-carboxamide
• PubChem CID: 21350554
• Molecular Formula: C29H46N8O5
• Molecular Weight: 586.74 g/mol
• Exact Mass: 586.36
• IUPAC Name: 1-acetamido-N-[1-[[1-[(1-amino-1-oxobutan-2-yl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylcyclohexane-1-carboxamide
• SMILES: CCC(NC(=O)C(CCCN=C(N)N)NC(=O)C(Cc1ccccc1)NC(=O)C1(NC(C)=O)CCC(C)CC1)C(N)=O
• InChI: InChI=1S/C29H46N8O5/c1-4-21(24(30)39)34-25(40)22(11-8-16-33-28(31)32)35-26(41)23(17-20-9-6-5-7-10-20)36-27(42)29(37-19(3)38)14-12-18(2)13-15-29/h5-7,9-10,18,21-23H,4,8,11-17H2,1-3H3,(H2,30,39)(H,34,40)(H,35,41)(H,36,42)(H,37,38)(H4,31,32,33)
• InChIKey: XKVJZXIVZOKGGD-UHFFFAOYSA-N
• XLogP: -0.28
• TPSA: 223.89 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.74
LogP ≤ 5	-0.28
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

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 1-acetamido-N-[1-[[1-[(1-amino-1-oxobutan-2-yl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylcyclohexane-1-carboxamide?

The IUPAC name of 1-acetamido-N-[1-[[1-[(1-amino-1-oxobutan-2-yl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylcyclohexane-1-carboxamide (CID 21350554) is 1-acetamido-N-[1-[[1-[(1-amino-1-oxobutan-2-yl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylcyclohexane-1-carboxamide.

What is the SMILES notation for 1-acetamido-N-[1-[[1-[(1-amino-1-oxobutan-2-yl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylcyclohexane-1-carboxamide?

The canonical SMILES for 1-acetamido-N-[1-[[1-[(1-amino-1-oxobutan-2-yl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylcyclohexane-1-carboxamide is CCC(NC(=O)C(CCCN=C(N)N)NC(=O)C(Cc1ccccc1)NC(=O)C1(NC(C)=O)CCC(C)CC1)C(N)=O.

What is the InChIKey of 1-acetamido-N-[1-[[1-[(1-amino-1-oxobutan-2-yl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylcyclohexane-1-carboxamide?

The InChIKey is XKVJZXIVZOKGGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46N8O5/c1-4-21(24(30)39)34-25(40)22(11-8-16-33-28(31)32)35-26(41)23(17-20-9-6-5-7-10-20)36-27(42)29(37-19(3)38)14-12-18(2)13-15-29/h5-7,9-10,18,21-23H,4,8,11-17H2,1-3H3,(H2,30,39)(H,34,40)(H,35,41)(H,36,42)(H,37,38)(H4,31,32,33).

What are the key properties of 1-acetamido-N-[1-[[1-[(1-amino-1-oxobutan-2-yl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylcyclohexane-1-carboxamide?

1-acetamido-N-[1-[[1-[(1-amino-1-oxobutan-2-yl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylcyclohexane-1-carboxamide has a molecular weight of 586.74 g/mol, XLogP of -0.28, 15 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-acetamido-N-[1-[[1-[(1-amino-1-oxobutan-2-yl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 21350554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).