1-[2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-cyclohexylpropanoyl]-N-[1-[(1,6-diamino-1-oxohexan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]azetidine-2-carboxamide

C36H58N10O7 — CID 123687157

About 1-[2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-cyclohexylpropanoyl]-N-[1-[(1,6-diamino-1-oxohexan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]azetidine-2-carboxamide

1-[2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-cyclohexylpropanoyl]-N-[1-[(1,6-diamino-1-oxohexan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]azetidine-2-carboxamide (PubChem CID 123687157) has the molecular formula C36H58N10O7 and a molecular weight of 742.92 g/mol. Its IUPAC name is 1-[2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-cyclohexylpropanoyl]-N-[1-[(1,6-diamino-1-oxohexan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]azetidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-cyclohexylpropanoyl]-N-[1-[(1,6-diamino-1-oxohexan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]azetidine-2-carboxamide
• PubChem CID: 123687157
• Molecular Formula: C36H58N10O7
• Molecular Weight: 742.92 g/mol
• Exact Mass: 742.45
• IUPAC Name: 1-[2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-cyclohexylpropanoyl]-N-[1-[(1,6-diamino-1-oxohexan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]azetidine-2-carboxamide
• SMILES: CC(=O)NC(CCCN=C(N)N)C(=O)NC(CC1CCCCC1)C(=O)N1CCC1C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCCN)C(N)=O
• InChI: InChI=1S/C36H58N10O7/c1-22(47)42-27(11-7-18-41-36(39)40)32(50)45-29(21-23-8-3-2-4-9-23)35(53)46-19-16-30(46)34(52)44-28(20-24-12-14-25(48)15-13-24)33(51)43-26(31(38)49)10-5-6-17-37/h12-15,23,26-30,48H,2-11,16-21,37H2,1H3,(H2,38,49)(H,42,47)(H,43,51)(H,44,52)(H,45,50)(H4,39,40,41)
• InChIKey: BXXVMIAAIZKNEU-UHFFFAOYSA-N
• XLogP: -0.87
• TPSA: 290.45 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.92
LogP ≤ 5	-0.87
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

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-[2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-cyclohexylpropanoyl]-N-[1-[(1,6-diamino-1-oxohexan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]azetidine-2-carboxamide?

The IUPAC name of 1-[2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-cyclohexylpropanoyl]-N-[1-[(1,6-diamino-1-oxohexan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]azetidine-2-carboxamide (CID 123687157) is 1-[2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-cyclohexylpropanoyl]-N-[1-[(1,6-diamino-1-oxohexan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]azetidine-2-carboxamide.

What is the SMILES notation for 1-[2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-cyclohexylpropanoyl]-N-[1-[(1,6-diamino-1-oxohexan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]azetidine-2-carboxamide?

The canonical SMILES for 1-[2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-cyclohexylpropanoyl]-N-[1-[(1,6-diamino-1-oxohexan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]azetidine-2-carboxamide is CC(=O)NC(CCCN=C(N)N)C(=O)NC(CC1CCCCC1)C(=O)N1CCC1C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCCN)C(N)=O.

What is the InChIKey of 1-[2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-cyclohexylpropanoyl]-N-[1-[(1,6-diamino-1-oxohexan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]azetidine-2-carboxamide?

The InChIKey is BXXVMIAAIZKNEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H58N10O7/c1-22(47)42-27(11-7-18-41-36(39)40)32(50)45-29(21-23-8-3-2-4-9-23)35(53)46-19-16-30(46)34(52)44-28(20-24-12-14-25(48)15-13-24)33(51)43-26(31(38)49)10-5-6-17-37/h12-15,23,26-30,48H,2-11,16-21,37H2,1H3,(H2,38,49)(H,42,47)(H,43,51)(H,44,52)(H,45,50)(H4,39,40,41).

What are the key properties of 1-[2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-cyclohexylpropanoyl]-N-[1-[(1,6-diamino-1-oxohexan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]azetidine-2-carboxamide?

1-[2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-cyclohexylpropanoyl]-N-[1-[(1,6-diamino-1-oxohexan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]azetidine-2-carboxamide has a molecular weight of 742.92 g/mol, XLogP of -0.87, 21 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-cyclohexylpropanoyl]-N-[1-[(1,6-diamino-1-oxohexan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]azetidine-2-carboxamide is sourced from PubChem (CID 123687157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).