(2S)-N-[(3S)-7-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-oxo-1-phenylheptan-3-yl]-2-[[(2S)-2-(benzylsulfonylamino)-3-phenylpropanoyl]amino]-4-methylpentanamide

C50H66N6O8S2 — CID 56666517

About (2S)-N-[(3S)-7-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-oxo-1-phenylheptan-3-yl]-2-[[(2S)-2-(benzylsulfonylamino)-3-phenylpropanoyl]amino]-4-methylpentanamide

(2S)-N-[(3S)-7-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-oxo-1-phenylheptan-3-yl]-2-[[(2S)-2-(benzylsulfonylamino)-3-phenylpropanoyl]amino]-4-methylpentanamide (PubChem CID 56666517) has the molecular formula C50H66N6O8S2 and a molecular weight of 943.25 g/mol. Its IUPAC name is (2S)-N-[(3S)-7-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-oxo-1-phenylheptan-3-yl]-2-[[(2S)-2-(benzylsulfonylamino)-3-phenylpropanoyl]amino]-4-methylpentanamide.

Molecular Properties

• Compound Name: (2S)-N-[(3S)-7-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-oxo-1-phenylheptan-3-yl]-2-[[(2S)-2-(benzylsulfonylamino)-3-phenylpropanoyl]amino]-4-methylpentanamide
• PubChem CID: 56666517
• Molecular Formula: C50H66N6O8S2
• Molecular Weight: 943.25 g/mol
• Exact Mass: 942.44
• IUPAC Name: (2S)-N-[(3S)-7-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-oxo-1-phenylheptan-3-yl]-2-[[(2S)-2-(benzylsulfonylamino)-3-phenylpropanoyl]amino]-4-methylpentanamide
• SMILES: Cc1c(C)c(S(=O)(=O)N/C(N)=N/CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)Cc2ccccc2)C(=O)Cc2ccccc2)c(C)c2c1OC(C)(C)CC2
• InChI: InChI=1S/C50H66N6O8S2/c1-33(2)29-42(54-48(59)43(30-37-19-11-8-12-20-37)55-65(60,61)32-39-23-15-10-16-24-39)47(58)53-41(44(57)31-38-21-13-9-14-22-38)25-17-18-28-52-49(51)56-66(62,63)46-35(4)34(3)45-40(36(46)5)26-27-50(6,7)64-45/h8-16,19-24,33,41-43,55H,17-18,25-32H2,1-7H3,(H,53,58)(H,54,59)(H3,51,52,56)/t41-,42-,43-/m0/s1
• InChIKey: HPAKYPBTVBSKEH-SVWSIEHRSA-N
• XLogP: 6.04
• TPSA: 215.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	943.25
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	5
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 (2S)-N-[(3S)-7-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-oxo-1-phenylheptan-3-yl]-2-[[(2S)-2-(benzylsulfonylamino)-3-phenylpropanoyl]amino]-4-methylpentanamide?

The IUPAC name of (2S)-N-[(3S)-7-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-oxo-1-phenylheptan-3-yl]-2-[[(2S)-2-(benzylsulfonylamino)-3-phenylpropanoyl]amino]-4-methylpentanamide (CID 56666517) is (2S)-N-[(3S)-7-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-oxo-1-phenylheptan-3-yl]-2-[[(2S)-2-(benzylsulfonylamino)-3-phenylpropanoyl]amino]-4-methylpentanamide.

What is the SMILES notation for (2S)-N-[(3S)-7-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-oxo-1-phenylheptan-3-yl]-2-[[(2S)-2-(benzylsulfonylamino)-3-phenylpropanoyl]amino]-4-methylpentanamide?

The canonical SMILES for (2S)-N-[(3S)-7-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-oxo-1-phenylheptan-3-yl]-2-[[(2S)-2-(benzylsulfonylamino)-3-phenylpropanoyl]amino]-4-methylpentanamide is Cc1c(C)c(S(=O)(=O)N/C(N)=N/CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)Cc2ccccc2)C(=O)Cc2ccccc2)c(C)c2c1OC(C)(C)CC2.

What is the InChIKey of (2S)-N-[(3S)-7-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-oxo-1-phenylheptan-3-yl]-2-[[(2S)-2-(benzylsulfonylamino)-3-phenylpropanoyl]amino]-4-methylpentanamide?

The InChIKey is HPAKYPBTVBSKEH-SVWSIEHRSA-N. The full InChI is InChI=1S/C50H66N6O8S2/c1-33(2)29-42(54-48(59)43(30-37-19-11-8-12-20-37)55-65(60,61)32-39-23-15-10-16-24-39)47(58)53-41(44(57)31-38-21-13-9-14-22-38)25-17-18-28-52-49(51)56-66(62,63)46-35(4)34(3)45-40(36(46)5)26-27-50(6,7)64-45/h8-16,19-24,33,41-43,55H,17-18,25-32H2,1-7H3,(H,53,58)(H,54,59)(H3,51,52,56)/t41-,42-,43-/m0/s1.

What are the key properties of (2S)-N-[(3S)-7-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-oxo-1-phenylheptan-3-yl]-2-[[(2S)-2-(benzylsulfonylamino)-3-phenylpropanoyl]amino]-4-methylpentanamide?

(2S)-N-[(3S)-7-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-oxo-1-phenylheptan-3-yl]-2-[[(2S)-2-(benzylsulfonylamino)-3-phenylpropanoyl]amino]-4-methylpentanamide has a molecular weight of 943.25 g/mol, XLogP of 6.04, 22 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(3S)-7-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-oxo-1-phenylheptan-3-yl]-2-[[(2S)-2-(benzylsulfonylamino)-3-phenylpropanoyl]amino]-4-methylpentanamide is sourced from PubChem (CID 56666517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).