(2S,3R)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-1-hydroxy-3,3-dimethyl-2-[(3S)-2-oxo-3-(thiophene-2-carbonylamino)-1-azaspiro[3.5]nonan-1-yl]butyl]-3-propan-2-ylpyrrolidine-2-carboxamide

C37H55N5O6S — CID 143358289

About (2S,3R)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-1-hydroxy-3,3-dimethyl-2-[(3S)-2-oxo-3-(thiophene-2-carbonylamino)-1-azaspiro[3.5]nonan-1-yl]butyl]-3-propan-2-ylpyrrolidine-2-carboxamide

(2S,3R)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-1-hydroxy-3,3-dimethyl-2-[(3S)-2-oxo-3-(thiophene-2-carbonylamino)-1-azaspiro[3.5]nonan-1-yl]butyl]-3-propan-2-ylpyrrolidine-2-carboxamide (PubChem CID 143358289) has the molecular formula C37H55N5O6S and a molecular weight of 697.94 g/mol. Its IUPAC name is (2S,3R)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-1-hydroxy-3,3-dimethyl-2-[(3S)-2-oxo-3-(thiophene-2-carbonylamino)-1-azaspiro[3.5]nonan-1-yl]butyl]-3-propan-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3R)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-1-hydroxy-3,3-dimethyl-2-[(3S)-2-oxo-3-(thiophene-2-carbonylamino)-1-azaspiro[3.5]nonan-1-yl]butyl]-3-propan-2-ylpyrrolidine-2-carboxamide
• PubChem CID: 143358289
• Molecular Formula: C37H55N5O6S
• Molecular Weight: 697.94 g/mol
• Exact Mass: 697.39
• IUPAC Name: (2S,3R)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-1-hydroxy-3,3-dimethyl-2-[(3S)-2-oxo-3-(thiophene-2-carbonylamino)-1-azaspiro[3.5]nonan-1-yl]butyl]-3-propan-2-ylpyrrolidine-2-carboxamide
• SMILES: C=CCNC(=O)C(=O)C(CC1CC1)NC(=O)[C@@H]1[C@@H](C(C)C)CCN1C(O)[C@@H](N1C(=O)[C@@H](NC(=O)c2cccs2)C12CCCCC2)C(C)(C)C
• InChI: InChI=1S/C37H55N5O6S/c1-7-18-38-33(46)28(43)25(21-23-13-14-23)39-32(45)27-24(22(2)3)15-19-41(27)35(48)30(36(4,5)6)42-34(47)29(37(42)16-9-8-10-17-37)40-31(44)26-12-11-20-49-26/h7,11-12,20,22-25,27,29-30,35,48H,1,8-10,13-19,21H2,2-6H3,(H,38,46)(H,39,45)(H,40,44)/t24-,25?,27+,29-,30-,35?/m1/s1
• InChIKey: QHVVNOPRSSLGCY-RCSUNOBVSA-N
• XLogP: 3.63
• TPSA: 148.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	697.94
LogP ≤ 5	3.63
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,3R)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-1-hydroxy-3,3-dimethyl-2-[(3S)-2-oxo-3-(thiophene-2-carbonylamino)-1-azaspiro[3.5]nonan-1-yl]butyl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The IUPAC name of (2S,3R)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-1-hydroxy-3,3-dimethyl-2-[(3S)-2-oxo-3-(thiophene-2-carbonylamino)-1-azaspiro[3.5]nonan-1-yl]butyl]-3-propan-2-ylpyrrolidine-2-carboxamide (CID 143358289) is (2S,3R)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-1-hydroxy-3,3-dimethyl-2-[(3S)-2-oxo-3-(thiophene-2-carbonylamino)-1-azaspiro[3.5]nonan-1-yl]butyl]-3-propan-2-ylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,3R)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-1-hydroxy-3,3-dimethyl-2-[(3S)-2-oxo-3-(thiophene-2-carbonylamino)-1-azaspiro[3.5]nonan-1-yl]butyl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S,3R)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-1-hydroxy-3,3-dimethyl-2-[(3S)-2-oxo-3-(thiophene-2-carbonylamino)-1-azaspiro[3.5]nonan-1-yl]butyl]-3-propan-2-ylpyrrolidine-2-carboxamide is C=CCNC(=O)C(=O)C(CC1CC1)NC(=O)[C@@H]1[C@@H](C(C)C)CCN1C(O)[C@@H](N1C(=O)[C@@H](NC(=O)c2cccs2)C12CCCCC2)C(C)(C)C.

What is the InChIKey of (2S,3R)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-1-hydroxy-3,3-dimethyl-2-[(3S)-2-oxo-3-(thiophene-2-carbonylamino)-1-azaspiro[3.5]nonan-1-yl]butyl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The InChIKey is QHVVNOPRSSLGCY-RCSUNOBVSA-N. The full InChI is InChI=1S/C37H55N5O6S/c1-7-18-38-33(46)28(43)25(21-23-13-14-23)39-32(45)27-24(22(2)3)15-19-41(27)35(48)30(36(4,5)6)42-34(47)29(37(42)16-9-8-10-17-37)40-31(44)26-12-11-20-49-26/h7,11-12,20,22-25,27,29-30,35,48H,1,8-10,13-19,21H2,2-6H3,(H,38,46)(H,39,45)(H,40,44)/t24-,25?,27+,29-,30-,35?/m1/s1.

What are the key properties of (2S,3R)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-1-hydroxy-3,3-dimethyl-2-[(3S)-2-oxo-3-(thiophene-2-carbonylamino)-1-azaspiro[3.5]nonan-1-yl]butyl]-3-propan-2-ylpyrrolidine-2-carboxamide?

(2S,3R)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-1-hydroxy-3,3-dimethyl-2-[(3S)-2-oxo-3-(thiophene-2-carbonylamino)-1-azaspiro[3.5]nonan-1-yl]butyl]-3-propan-2-ylpyrrolidine-2-carboxamide has a molecular weight of 697.94 g/mol, XLogP of 3.63, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-1-hydroxy-3,3-dimethyl-2-[(3S)-2-oxo-3-(thiophene-2-carbonylamino)-1-azaspiro[3.5]nonan-1-yl]butyl]-3-propan-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 143358289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).