(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoic acid;N-cyclohexylcyclohexanamine

C39H59N5O7S — CID 121233599

About (2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoic acid;N-cyclohexylcyclohexanamine

(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoic acid;N-cyclohexylcyclohexanamine (PubChem CID 121233599) has the molecular formula C39H59N5O7S and a molecular weight of 742.00 g/mol. Its IUPAC name is (2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoic acid;N-cyclohexylcyclohexanamine.

Molecular Properties

• Compound Name: (2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoic acid;N-cyclohexylcyclohexanamine
• PubChem CID: 121233599
• Molecular Formula: C39H59N5O7S
• Molecular Weight: 742.00 g/mol
• Exact Mass: 741.41
• IUPAC Name: (2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoic acid;N-cyclohexylcyclohexanamine
• SMILES: C1CCC(NC2CCCCC2)CC1.Cc1c(C)c(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)OCc2ccccc2)C(=O)O)c(C)c2c1OC(C)(C)C2
• InChI: InChI=1S/C27H36N4O7S.C12H23N/c1-16-17(2)23(18(3)20-14-27(4,5)38-22(16)20)39(35,36)31-25(28)29-13-9-12-21(24(32)33)30-26(34)37-15-19-10-7-6-8-11-19;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h6-8,10-11,21H,9,12-15H2,1-5H3,(H,30,34)(H,32,33)(H3,28,29,31);11-13H,1-10H2/t21-;/m0./s1
• InChIKey: ISLWUOQKBDYFDZ-BOXHHOBZSA-N
• XLogP: 6.32
• TPSA: 181.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.00
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoic acid;N-cyclohexylcyclohexanamine?

The IUPAC name of (2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoic acid;N-cyclohexylcyclohexanamine (CID 121233599) is (2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoic acid;N-cyclohexylcyclohexanamine.

What is the SMILES notation for (2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoic acid;N-cyclohexylcyclohexanamine?

The canonical SMILES for (2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoic acid;N-cyclohexylcyclohexanamine is C1CCC(NC2CCCCC2)CC1.Cc1c(C)c(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)OCc2ccccc2)C(=O)O)c(C)c2c1OC(C)(C)C2.

What is the InChIKey of (2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoic acid;N-cyclohexylcyclohexanamine?

The InChIKey is ISLWUOQKBDYFDZ-BOXHHOBZSA-N. The full InChI is InChI=1S/C27H36N4O7S.C12H23N/c1-16-17(2)23(18(3)20-14-27(4,5)38-22(16)20)39(35,36)31-25(28)29-13-9-12-21(24(32)33)30-26(34)37-15-19-10-7-6-8-11-19;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h6-8,10-11,21H,9,12-15H2,1-5H3,(H,30,34)(H,32,33)(H3,28,29,31);11-13H,1-10H2/t21-;/m0./s1.

What are the key properties of (2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoic acid;N-cyclohexylcyclohexanamine?

(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoic acid;N-cyclohexylcyclohexanamine has a molecular weight of 742.00 g/mol, XLogP of 6.32, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoic acid;N-cyclohexylcyclohexanamine is sourced from PubChem (CID 121233599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).