(2S)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-cyclopentylidene-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]pyrrolidine-2-carboxamide

C38H61N5O7S — CID 149369789

About (2S)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-cyclopentylidene-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-cyclopentylidene-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 149369789) has the molecular formula C38H61N5O7S and a molecular weight of 732.00 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-cyclopentylidene-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-cyclopentylidene-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 149369789
• Molecular Formula: C38H61N5O7S
• Molecular Weight: 732.00 g/mol
• Exact Mass: 731.43
• IUPAC Name: (2S)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-cyclopentylidene-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]pyrrolidine-2-carboxamide
• SMILES: C=CCNC(=O)C(=O)C(CC1CC1)NC(=O)[C@@H]1C(=C2CCCC2)CCN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C
• InChI: InChI=1S/C38H61N5O7S/c1-8-21-39-33(46)30(44)28(23-25-16-17-25)40-32(45)29-27(26-14-10-11-15-26)18-22-43(29)34(47)31(36(2,3)4)41-35(48)42-38(19-12-9-13-20-38)24-51(49,50)37(5,6)7/h8,25,28-29,31H,1,9-24H2,2-7H3,(H,39,46)(H,40,45)(H2,41,42,48)/t28?,29-,31+/m0/s1
• InChIKey: YJOPSKFOFSFZBT-CBOMQKSFSA-N
• XLogP: 4.24
• TPSA: 170.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	732.00
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-cyclopentylidene-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-cyclopentylidene-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]pyrrolidine-2-carboxamide (CID 149369789) is (2S)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-cyclopentylidene-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-cyclopentylidene-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-cyclopentylidene-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]pyrrolidine-2-carboxamide is C=CCNC(=O)C(=O)C(CC1CC1)NC(=O)[C@@H]1C(=C2CCCC2)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)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-cyclopentylidene-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is YJOPSKFOFSFZBT-CBOMQKSFSA-N. The full InChI is InChI=1S/C38H61N5O7S/c1-8-21-39-33(46)30(44)28(23-25-16-17-25)40-32(45)29-27(26-14-10-11-15-26)18-22-43(29)34(47)31(36(2,3)4)41-35(48)42-38(19-12-9-13-20-38)24-51(49,50)37(5,6)7/h8,25,28-29,31H,1,9-24H2,2-7H3,(H,39,46)(H,40,45)(H2,41,42,48)/t28?,29-,31+/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-cyclopentylidene-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]pyrrolidine-2-carboxamide?

(2S)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-cyclopentylidene-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 732.00 g/mol, XLogP of 4.24, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-cyclopentylidene-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 149369789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).