2-[[(5Z)-2-acetamido-5-(phenylcarbamoylhydrazinylidene)pentanoyl]amino]-N-[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]pentanediamide

C30H47N9O7 — CID 135184132

About 2-[[(5Z)-2-acetamido-5-(phenylcarbamoylhydrazinylidene)pentanoyl]amino]-N-[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]pentanediamide

2-[[(5Z)-2-acetamido-5-(phenylcarbamoylhydrazinylidene)pentanoyl]amino]-N-[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]pentanediamide (PubChem CID 135184132) has the molecular formula C30H47N9O7 and a molecular weight of 645.76 g/mol. Its IUPAC name is 2-[[(5Z)-2-acetamido-5-(phenylcarbamoylhydrazinylidene)pentanoyl]amino]-N-[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]pentanediamide.

Molecular Properties

• Compound Name: 2-[[(5Z)-2-acetamido-5-(phenylcarbamoylhydrazinylidene)pentanoyl]amino]-N-[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]pentanediamide
• PubChem CID: 135184132
• Molecular Formula: C30H47N9O7
• Molecular Weight: 645.76 g/mol
• Exact Mass: 645.36
• IUPAC Name: 2-[[(5Z)-2-acetamido-5-(phenylcarbamoylhydrazinylidene)pentanoyl]amino]-N-[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]pentanediamide
• SMILES: CCC(C)C(NC(=O)C(CCC(N)=O)NC(=O)C(CC/C=N\NC(=O)Nc1ccccc1)NC(C)=O)C(=O)NC(C(N)=O)C(C)C
• InChI: InChI=1S/C30H47N9O7/c1-6-18(4)25(29(45)37-24(17(2)3)26(32)42)38-28(44)22(14-15-23(31)41)36-27(43)21(34-19(5)40)13-10-16-33-39-30(46)35-20-11-8-7-9-12-20/h7-9,11-12,16-18,21-22,24-25H,6,10,13-15H2,1-5H3,(H2,31,41)(H2,32,42)(H,34,40)(H,36,43)(H,37,45)(H,38,44)(H2,35,39,46)/b33-16-
• InChIKey: BACOCIIQRHVRIF-BJUCDSOZSA-N
• XLogP: -0.01
• TPSA: 256.07 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.76
LogP ≤ 5	-0.01
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(5Z)-2-acetamido-5-(phenylcarbamoylhydrazinylidene)pentanoyl]amino]-N-[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]pentanediamide?

The IUPAC name of 2-[[(5Z)-2-acetamido-5-(phenylcarbamoylhydrazinylidene)pentanoyl]amino]-N-[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]pentanediamide (CID 135184132) is 2-[[(5Z)-2-acetamido-5-(phenylcarbamoylhydrazinylidene)pentanoyl]amino]-N-[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]pentanediamide.

What is the SMILES notation for 2-[[(5Z)-2-acetamido-5-(phenylcarbamoylhydrazinylidene)pentanoyl]amino]-N-[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]pentanediamide?

The canonical SMILES for 2-[[(5Z)-2-acetamido-5-(phenylcarbamoylhydrazinylidene)pentanoyl]amino]-N-[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]pentanediamide is CCC(C)C(NC(=O)C(CCC(N)=O)NC(=O)C(CC/C=N\NC(=O)Nc1ccccc1)NC(C)=O)C(=O)NC(C(N)=O)C(C)C.

What is the InChIKey of 2-[[(5Z)-2-acetamido-5-(phenylcarbamoylhydrazinylidene)pentanoyl]amino]-N-[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]pentanediamide?

The InChIKey is BACOCIIQRHVRIF-BJUCDSOZSA-N. The full InChI is InChI=1S/C30H47N9O7/c1-6-18(4)25(29(45)37-24(17(2)3)26(32)42)38-28(44)22(14-15-23(31)41)36-27(43)21(34-19(5)40)13-10-16-33-39-30(46)35-20-11-8-7-9-12-20/h7-9,11-12,16-18,21-22,24-25H,6,10,13-15H2,1-5H3,(H2,31,41)(H2,32,42)(H,34,40)(H,36,43)(H,37,45)(H,38,44)(H2,35,39,46)/b33-16-.

What are the key properties of 2-[[(5Z)-2-acetamido-5-(phenylcarbamoylhydrazinylidene)pentanoyl]amino]-N-[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]pentanediamide?

2-[[(5Z)-2-acetamido-5-(phenylcarbamoylhydrazinylidene)pentanoyl]amino]-N-[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]pentanediamide has a molecular weight of 645.76 g/mol, XLogP of -0.01, 19 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(5Z)-2-acetamido-5-(phenylcarbamoylhydrazinylidene)pentanoyl]amino]-N-[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]pentanediamide is sourced from PubChem (CID 135184132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).