(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoic acid;cyclohexanamine

C27H39N5O6S — CID 75409804

About (2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoic acid;cyclohexanamine

(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoic acid;cyclohexanamine (PubChem CID 75409804) has the molecular formula C27H39N5O6S and a molecular weight of 561.71 g/mol. Its IUPAC name is (2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoic acid;cyclohexanamine.

Molecular Properties

• Compound Name: (2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoic acid;cyclohexanamine
• PubChem CID: 75409804
• Molecular Formula: C27H39N5O6S
• Molecular Weight: 561.71 g/mol
• Exact Mass: 561.26
• IUPAC Name: (2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoic acid;cyclohexanamine
• SMILES: Cc1ccc(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)OCc2ccccc2)C(=O)O)cc1.NC1CCCCC1
• InChI: InChI=1S/C21H26N4O6S.C6H13N/c1-15-9-11-17(12-10-15)32(29,30)25-20(22)23-13-5-8-18(19(26)27)24-21(28)31-14-16-6-3-2-4-7-16;7-6-4-2-1-3-5-6/h2-4,6-7,9-12,18H,5,8,13-14H2,1H3,(H,24,28)(H,26,27)(H3,22,23,25);6H,1-5,7H2/t18-;/m0./s1
• InChIKey: IKJKHVXZAVBGSA-FERBBOLQSA-N
• XLogP: 3.03
• TPSA: 186.20 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.71
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	5
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 (2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoic acid;cyclohexanamine?

The IUPAC name of (2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoic acid;cyclohexanamine (CID 75409804) is (2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoic acid;cyclohexanamine.

What is the SMILES notation for (2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoic acid;cyclohexanamine?

The canonical SMILES for (2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoic acid;cyclohexanamine is Cc1ccc(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)OCc2ccccc2)C(=O)O)cc1.NC1CCCCC1.

What is the InChIKey of (2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoic acid;cyclohexanamine?

The InChIKey is IKJKHVXZAVBGSA-FERBBOLQSA-N. The full InChI is InChI=1S/C21H26N4O6S.C6H13N/c1-15-9-11-17(12-10-15)32(29,30)25-20(22)23-13-5-8-18(19(26)27)24-21(28)31-14-16-6-3-2-4-7-16;7-6-4-2-1-3-5-6/h2-4,6-7,9-12,18H,5,8,13-14H2,1H3,(H,24,28)(H,26,27)(H3,22,23,25);6H,1-5,7H2/t18-;/m0./s1.

What are the key properties of (2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoic acid;cyclohexanamine?

(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoic acid;cyclohexanamine has a molecular weight of 561.71 g/mol, XLogP of 3.03, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoic acid;cyclohexanamine is sourced from PubChem (CID 75409804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).