(2S,4S)-1-[(2S)-2-[[1-[(2R)-3,3-dioxo-1,3-oxathiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(3S)-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide

C34H57N5O8S — CID 126604360

About (2S,4S)-1-[(2S)-2-[[1-[(2R)-3,3-dioxo-1,3-oxathiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(3S)-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide

(2S,4S)-1-[(2S)-2-[[1-[(2R)-3,3-dioxo-1,3-oxathiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(3S)-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide (PubChem CID 126604360) has the molecular formula C34H57N5O8S and a molecular weight of 695.92 g/mol. Its IUPAC name is (2S,4S)-1-[(2S)-2-[[1-[(2R)-3,3-dioxo-1,3-oxathiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(3S)-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-1-[(2S)-2-[[1-[(2R)-3,3-dioxo-1,3-oxathiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(3S)-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide
• PubChem CID: 126604360
• Molecular Formula: C34H57N5O8S
• Molecular Weight: 695.92 g/mol
• Exact Mass: 695.39
• IUPAC Name: (2S,4S)-1-[(2S)-2-[[1-[(2R)-3,3-dioxo-1,3-oxathiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(3S)-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide
• SMILES: C=CCNC(=O)C(=O)[C@H](CCCC)NC(=O)[C@@H]1C[C@@H](C(C)C)CN1C(=O)[C@@H](NC(=O)NC1([C@@H]2OCCS2(=O)=O)CCCCC1)C(C)(C)C
• InChI: InChI=1S/C34H57N5O8S/c1-8-10-14-24(26(40)29(42)35-17-9-2)36-28(41)25-20-23(22(3)4)21-39(25)30(43)27(33(5,6)7)37-32(44)38-34(15-12-11-13-16-34)31-47-18-19-48(31,45)46/h9,22-25,27,31H,2,8,10-21H2,1,3-7H3,(H,35,42)(H,36,41)(H2,37,38,44)/t23-,24+,25+,27-,31-/m1/s1
• InChIKey: WVBJPVJXUYAIAB-DRDJYMDKSA-N
• XLogP: 2.59
• TPSA: 180.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	695.92
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	4
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,4S)-1-[(2S)-2-[[1-[(2R)-3,3-dioxo-1,3-oxathiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(3S)-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide?

The IUPAC name of (2S,4S)-1-[(2S)-2-[[1-[(2R)-3,3-dioxo-1,3-oxathiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(3S)-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide (CID 126604360) is (2S,4S)-1-[(2S)-2-[[1-[(2R)-3,3-dioxo-1,3-oxathiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(3S)-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4S)-1-[(2S)-2-[[1-[(2R)-3,3-dioxo-1,3-oxathiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(3S)-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4S)-1-[(2S)-2-[[1-[(2R)-3,3-dioxo-1,3-oxathiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(3S)-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide is C=CCNC(=O)C(=O)[C@H](CCCC)NC(=O)[C@@H]1C[C@@H](C(C)C)CN1C(=O)[C@@H](NC(=O)NC1([C@@H]2OCCS2(=O)=O)CCCCC1)C(C)(C)C.

What is the InChIKey of (2S,4S)-1-[(2S)-2-[[1-[(2R)-3,3-dioxo-1,3-oxathiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(3S)-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide?

The InChIKey is WVBJPVJXUYAIAB-DRDJYMDKSA-N. The full InChI is InChI=1S/C34H57N5O8S/c1-8-10-14-24(26(40)29(42)35-17-9-2)36-28(41)25-20-23(22(3)4)21-39(25)30(43)27(33(5,6)7)37-32(44)38-34(15-12-11-13-16-34)31-47-18-19-48(31,45)46/h9,22-25,27,31H,2,8,10-21H2,1,3-7H3,(H,35,42)(H,36,41)(H2,37,38,44)/t23-,24+,25+,27-,31-/m1/s1.

What are the key properties of (2S,4S)-1-[(2S)-2-[[1-[(2R)-3,3-dioxo-1,3-oxathiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(3S)-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide?

(2S,4S)-1-[(2S)-2-[[1-[(2R)-3,3-dioxo-1,3-oxathiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(3S)-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide has a molecular weight of 695.92 g/mol, XLogP of 2.59, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-1-[(2S)-2-[[1-[(2R)-3,3-dioxo-1,3-oxathiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(3S)-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 126604360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).