2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-cyclohexyloxy-4-oxobutanoyl]amino]-2-phenylacetyl]amino]-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]pentanoyl]-methylamino]acetic acid

C34H47N7O9S — CID 10580779

About 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-cyclohexyloxy-4-oxobutanoyl]amino]-2-phenylacetyl]amino]-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]pentanoyl]-methylamino]acetic acid

2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-cyclohexyloxy-4-oxobutanoyl]amino]-2-phenylacetyl]amino]-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]pentanoyl]-methylamino]acetic acid (PubChem CID 10580779) has the molecular formula C34H47N7O9S and a molecular weight of 729.86 g/mol. Its IUPAC name is 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-cyclohexyloxy-4-oxobutanoyl]amino]-2-phenylacetyl]amino]-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]pentanoyl]-methylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-cyclohexyloxy-4-oxobutanoyl]amino]-2-phenylacetyl]amino]-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]pentanoyl]-methylamino]acetic acid
• PubChem CID: 10580779
• Molecular Formula: C34H47N7O9S
• Molecular Weight: 729.86 g/mol
• Exact Mass: 729.32
• IUPAC Name: 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-cyclohexyloxy-4-oxobutanoyl]amino]-2-phenylacetyl]amino]-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]pentanoyl]-methylamino]acetic acid
• SMILES: Cc1ccc(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)OC2CCCCC2)c2ccccc2)C(=O)N(C)CC(=O)O)cc1
• InChI: InChI=1S/C34H47N7O9S/c1-22-15-17-25(18-16-22)51(48,49)40-34(36)37-19-9-14-27(33(47)41(2)21-28(42)43)38-32(46)30(23-10-5-3-6-11-23)39-31(45)26(35)20-29(44)50-24-12-7-4-8-13-24/h3,5-6,10-11,15-18,24,26-27,30H,4,7-9,12-14,19-21,35H2,1-2H3,(H,38,46)(H,39,45)(H,42,43)(H3,36,37,40)/t26-,27-,30-/m0/s1
• InChIKey: MIDLDVBBIRJOOK-VWYPKUQYSA-N
• XLogP: 0.85
• TPSA: 252.68 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.86
LogP ≤ 5	0.85
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

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 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-cyclohexyloxy-4-oxobutanoyl]amino]-2-phenylacetyl]amino]-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]pentanoyl]-methylamino]acetic acid?

The IUPAC name of 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-cyclohexyloxy-4-oxobutanoyl]amino]-2-phenylacetyl]amino]-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]pentanoyl]-methylamino]acetic acid (CID 10580779) is 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-cyclohexyloxy-4-oxobutanoyl]amino]-2-phenylacetyl]amino]-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]pentanoyl]-methylamino]acetic acid.

What is the SMILES notation for 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-cyclohexyloxy-4-oxobutanoyl]amino]-2-phenylacetyl]amino]-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]pentanoyl]-methylamino]acetic acid?

The canonical SMILES for 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-cyclohexyloxy-4-oxobutanoyl]amino]-2-phenylacetyl]amino]-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]pentanoyl]-methylamino]acetic acid is Cc1ccc(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)OC2CCCCC2)c2ccccc2)C(=O)N(C)CC(=O)O)cc1.

What is the InChIKey of 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-cyclohexyloxy-4-oxobutanoyl]amino]-2-phenylacetyl]amino]-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]pentanoyl]-methylamino]acetic acid?

The InChIKey is MIDLDVBBIRJOOK-VWYPKUQYSA-N. The full InChI is InChI=1S/C34H47N7O9S/c1-22-15-17-25(18-16-22)51(48,49)40-34(36)37-19-9-14-27(33(47)41(2)21-28(42)43)38-32(46)30(23-10-5-3-6-11-23)39-31(45)26(35)20-29(44)50-24-12-7-4-8-13-24/h3,5-6,10-11,15-18,24,26-27,30H,4,7-9,12-14,19-21,35H2,1-2H3,(H,38,46)(H,39,45)(H,42,43)(H3,36,37,40)/t26-,27-,30-/m0/s1.

What are the key properties of 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-cyclohexyloxy-4-oxobutanoyl]amino]-2-phenylacetyl]amino]-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]pentanoyl]-methylamino]acetic acid?

2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-cyclohexyloxy-4-oxobutanoyl]amino]-2-phenylacetyl]amino]-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]pentanoyl]-methylamino]acetic acid has a molecular weight of 729.86 g/mol, XLogP of 0.85, 17 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-cyclohexyloxy-4-oxobutanoyl]amino]-2-phenylacetyl]amino]-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]pentanoyl]-methylamino]acetic acid is sourced from PubChem (CID 10580779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).