(2S,3R)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-1-hydroxy-3,3-dimethylbutyl]-N-[(3S)-5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide

C37H65N5O7S — CID 144554821

About (2S,3R)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-1-hydroxy-3,3-dimethylbutyl]-N-[(3S)-5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide

(2S,3R)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-1-hydroxy-3,3-dimethylbutyl]-N-[(3S)-5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide (PubChem CID 144554821) has the molecular formula C37H65N5O7S and a molecular weight of 724.02 g/mol. Its IUPAC name is (2S,3R)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-1-hydroxy-3,3-dimethylbutyl]-N-[(3S)-5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3R)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-1-hydroxy-3,3-dimethylbutyl]-N-[(3S)-5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide
• PubChem CID: 144554821
• Molecular Formula: C37H65N5O7S
• Molecular Weight: 724.02 g/mol
• Exact Mass: 723.46
• IUPAC Name: (2S,3R)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-1-hydroxy-3,3-dimethylbutyl]-N-[(3S)-5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide
• SMILES: C=CCNC(=O)C(=O)[C@H](CCC1CC1)NC(=O)[C@@H]1[C@@H](C(C)C)CCN1C(O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C
• InChI: InChI=1S/C37H65N5O7S/c1-10-21-38-32(45)29(43)27(17-16-25-14-15-25)39-31(44)28-26(24(2)3)18-22-42(28)33(46)30(35(4,5)6)40-34(47)41-37(19-12-11-13-20-37)23-50(48,49)36(7,8)9/h10,24-28,30,33,46H,1,11-23H2,2-9H3,(H,38,45)(H,39,44)(H2,40,41,47)/t26-,27+,28+,30-,33?/m1/s1
• InChIKey: BIWLNLOVBPTOBO-DWLDGJFUSA-N
• XLogP: 3.83
• TPSA: 174.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	724.02
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-1-hydroxy-3,3-dimethylbutyl]-N-[(3S)-5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The IUPAC name of (2S,3R)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-1-hydroxy-3,3-dimethylbutyl]-N-[(3S)-5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide (CID 144554821) is (2S,3R)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-1-hydroxy-3,3-dimethylbutyl]-N-[(3S)-5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,3R)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-1-hydroxy-3,3-dimethylbutyl]-N-[(3S)-5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S,3R)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-1-hydroxy-3,3-dimethylbutyl]-N-[(3S)-5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide is C=CCNC(=O)C(=O)[C@H](CCC1CC1)NC(=O)[C@@H]1[C@@H](C(C)C)CCN1C(O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C.

What is the InChIKey of (2S,3R)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-1-hydroxy-3,3-dimethylbutyl]-N-[(3S)-5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The InChIKey is BIWLNLOVBPTOBO-DWLDGJFUSA-N. The full InChI is InChI=1S/C37H65N5O7S/c1-10-21-38-32(45)29(43)27(17-16-25-14-15-25)39-31(44)28-26(24(2)3)18-22-42(28)33(46)30(35(4,5)6)40-34(47)41-37(19-12-11-13-20-37)23-50(48,49)36(7,8)9/h10,24-28,30,33,46H,1,11-23H2,2-9H3,(H,38,45)(H,39,44)(H2,40,41,47)/t26-,27+,28+,30-,33?/m1/s1.

What are the key properties of (2S,3R)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-1-hydroxy-3,3-dimethylbutyl]-N-[(3S)-5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide?

(2S,3R)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-1-hydroxy-3,3-dimethylbutyl]-N-[(3S)-5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide has a molecular weight of 724.02 g/mol, XLogP of 3.83, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-1-hydroxy-3,3-dimethylbutyl]-N-[(3S)-5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 144554821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).