N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-benzylsulfonyl-3-methylbutan-2-yl]carbamoylamino]-2-cyclohexylacetyl]-3-tert-butylpyrrolidine-2-carboxamide

C38H59N5O7S — CID 70317495

About N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-benzylsulfonyl-3-methylbutan-2-yl]carbamoylamino]-2-cyclohexylacetyl]-3-tert-butylpyrrolidine-2-carboxamide

N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-benzylsulfonyl-3-methylbutan-2-yl]carbamoylamino]-2-cyclohexylacetyl]-3-tert-butylpyrrolidine-2-carboxamide (PubChem CID 70317495) has the molecular formula C38H59N5O7S and a molecular weight of 729.99 g/mol. Its IUPAC name is N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-benzylsulfonyl-3-methylbutan-2-yl]carbamoylamino]-2-cyclohexylacetyl]-3-tert-butylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-benzylsulfonyl-3-methylbutan-2-yl]carbamoylamino]-2-cyclohexylacetyl]-3-tert-butylpyrrolidine-2-carboxamide
• PubChem CID: 70317495
• Molecular Formula: C38H59N5O7S
• Molecular Weight: 729.99 g/mol
• Exact Mass: 729.41
• IUPAC Name: N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-benzylsulfonyl-3-methylbutan-2-yl]carbamoylamino]-2-cyclohexylacetyl]-3-tert-butylpyrrolidine-2-carboxamide
• SMILES: CC(C)[C@@H](CS(=O)(=O)Cc1ccccc1)NC(=O)N[C@H](C(=O)N1CCC(C(C)(C)C)C1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C1CCCCC1
• InChI: InChI=1S/C38H59N5O7S/c1-24(2)30(23-51(49,50)22-26-13-8-6-9-14-26)41-37(48)42-31(27-17-10-7-11-18-27)36(47)43-20-19-28(38(3,4)5)32(43)35(46)40-29(33(44)34(39)45)21-25-15-12-16-25/h6,8-9,13-14,24-25,27-32H,7,10-12,15-23H2,1-5H3,(H2,39,45)(H,40,46)(H2,41,42,48)/t28?,29?,30-,31+,32?/m1/s1
• InChIKey: PEZZNBMMCJKMDN-PDGOTLEFSA-N
• XLogP: 3.87
• TPSA: 184.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	729.99
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-benzylsulfonyl-3-methylbutan-2-yl]carbamoylamino]-2-cyclohexylacetyl]-3-tert-butylpyrrolidine-2-carboxamide?

The IUPAC name of N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-benzylsulfonyl-3-methylbutan-2-yl]carbamoylamino]-2-cyclohexylacetyl]-3-tert-butylpyrrolidine-2-carboxamide (CID 70317495) is N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-benzylsulfonyl-3-methylbutan-2-yl]carbamoylamino]-2-cyclohexylacetyl]-3-tert-butylpyrrolidine-2-carboxamide.

What is the SMILES notation for N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-benzylsulfonyl-3-methylbutan-2-yl]carbamoylamino]-2-cyclohexylacetyl]-3-tert-butylpyrrolidine-2-carboxamide?

The canonical SMILES for N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-benzylsulfonyl-3-methylbutan-2-yl]carbamoylamino]-2-cyclohexylacetyl]-3-tert-butylpyrrolidine-2-carboxamide is CC(C)[C@@H](CS(=O)(=O)Cc1ccccc1)NC(=O)N[C@H](C(=O)N1CCC(C(C)(C)C)C1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C1CCCCC1.

What is the InChIKey of N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-benzylsulfonyl-3-methylbutan-2-yl]carbamoylamino]-2-cyclohexylacetyl]-3-tert-butylpyrrolidine-2-carboxamide?

The InChIKey is PEZZNBMMCJKMDN-PDGOTLEFSA-N. The full InChI is InChI=1S/C38H59N5O7S/c1-24(2)30(23-51(49,50)22-26-13-8-6-9-14-26)41-37(48)42-31(27-17-10-7-11-18-27)36(47)43-20-19-28(38(3,4)5)32(43)35(46)40-29(33(44)34(39)45)21-25-15-12-16-25/h6,8-9,13-14,24-25,27-32H,7,10-12,15-23H2,1-5H3,(H2,39,45)(H,40,46)(H2,41,42,48)/t28?,29?,30-,31+,32?/m1/s1.

What are the key properties of N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-benzylsulfonyl-3-methylbutan-2-yl]carbamoylamino]-2-cyclohexylacetyl]-3-tert-butylpyrrolidine-2-carboxamide?

N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-benzylsulfonyl-3-methylbutan-2-yl]carbamoylamino]-2-cyclohexylacetyl]-3-tert-butylpyrrolidine-2-carboxamide has a molecular weight of 729.99 g/mol, XLogP of 3.87, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-benzylsulfonyl-3-methylbutan-2-yl]carbamoylamino]-2-cyclohexylacetyl]-3-tert-butylpyrrolidine-2-carboxamide is sourced from PubChem (CID 70317495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).