(2S,4S)-1-[(2S)-2-[[1-(2-tert-butylsulfinyl-3-oxopropyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide

C38H65N5O7S — CID 142287478

About (2S,4S)-1-[(2S)-2-[[1-(2-tert-butylsulfinyl-3-oxopropyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide

(2S,4S)-1-[(2S)-2-[[1-(2-tert-butylsulfinyl-3-oxopropyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide (PubChem CID 142287478) has the molecular formula C38H65N5O7S and a molecular weight of 736.03 g/mol. Its IUPAC name is (2S,4S)-1-[(2S)-2-[[1-(2-tert-butylsulfinyl-3-oxopropyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-1-[(2S)-2-[[1-(2-tert-butylsulfinyl-3-oxopropyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide
• PubChem CID: 142287478
• Molecular Formula: C38H65N5O7S
• Molecular Weight: 736.03 g/mol
• Exact Mass: 735.46
• IUPAC Name: (2S,4S)-1-[(2S)-2-[[1-(2-tert-butylsulfinyl-3-oxopropyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide
• SMILES: CCCC[C@H](NC(=O)[C@@H]1C[C@@H](C(C)C)CN1C(=O)[C@@H](NC(=O)NC1(CC(C=O)S(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
• InChI: InChI=1S/C38H65N5O7S/c1-10-11-15-28(30(45)33(47)39-26-16-17-26)40-32(46)29-20-25(24(2)3)22-43(29)34(48)31(36(4,5)6)41-35(49)42-38(18-13-12-14-19-38)21-27(23-44)51(50)37(7,8)9/h23-29,31H,10-22H2,1-9H3,(H,39,47)(H,40,46)(H2,41,42,49)/t25-,27?,28+,29+,31-,51?/m1/s1
• InChIKey: QQNYIUNHUKIEHJ-VXSJSPORSA-N
• XLogP: 4.30
• TPSA: 170.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	736.03
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(2S)-2-[[1-(2-tert-butylsulfinyl-3-oxopropyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide?

The IUPAC name of (2S,4S)-1-[(2S)-2-[[1-(2-tert-butylsulfinyl-3-oxopropyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide (CID 142287478) is (2S,4S)-1-[(2S)-2-[[1-(2-tert-butylsulfinyl-3-oxopropyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4S)-1-[(2S)-2-[[1-(2-tert-butylsulfinyl-3-oxopropyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4S)-1-[(2S)-2-[[1-(2-tert-butylsulfinyl-3-oxopropyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide is CCCC[C@H](NC(=O)[C@@H]1C[C@@H](C(C)C)CN1C(=O)[C@@H](NC(=O)NC1(CC(C=O)S(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1.

What is the InChIKey of (2S,4S)-1-[(2S)-2-[[1-(2-tert-butylsulfinyl-3-oxopropyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide?

The InChIKey is QQNYIUNHUKIEHJ-VXSJSPORSA-N. The full InChI is InChI=1S/C38H65N5O7S/c1-10-11-15-28(30(45)33(47)39-26-16-17-26)40-32(46)29-20-25(24(2)3)22-43(29)34(48)31(36(4,5)6)41-35(49)42-38(18-13-12-14-19-38)21-27(23-44)51(50)37(7,8)9/h23-29,31H,10-22H2,1-9H3,(H,39,47)(H,40,46)(H2,41,42,49)/t25-,27?,28+,29+,31-,51?/m1/s1.

What are the key properties of (2S,4S)-1-[(2S)-2-[[1-(2-tert-butylsulfinyl-3-oxopropyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide?

(2S,4S)-1-[(2S)-2-[[1-(2-tert-butylsulfinyl-3-oxopropyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide has a molecular weight of 736.03 g/mol, XLogP of 4.30, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-1-[(2S)-2-[[1-(2-tert-butylsulfinyl-3-oxopropyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 142287478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).