(5R)-N-[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-1-propan-2-ylpiperidine-2-carbonyl]amino]but-3-enoyl]amino]-2-(oxan-4-yl)acetyl]-7-azadispiro[3.0.45.14]decane-8-carboxamide

C43H67N7O8S — CID 89024915

About (5R)-N-[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-1-propan-2-ylpiperidine-2-carbonyl]amino]but-3-enoyl]amino]-2-(oxan-4-yl)acetyl]-7-azadispiro[3.0.45.14]decane-8-carboxamide

(5R)-N-[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-1-propan-2-ylpiperidine-2-carbonyl]amino]but-3-enoyl]amino]-2-(oxan-4-yl)acetyl]-7-azadispiro[3.0.45.14]decane-8-carboxamide (PubChem CID 89024915) has the molecular formula C43H67N7O8S and a molecular weight of 842.12 g/mol. Its IUPAC name is (5R)-N-[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-1-propan-2-ylpiperidine-2-carbonyl]amino]but-3-enoyl]amino]-2-(oxan-4-yl)acetyl]-7-azadispiro[3.0.45.14]decane-8-carboxamide.

Molecular Properties

• Compound Name: (5R)-N-[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-1-propan-2-ylpiperidine-2-carbonyl]amino]but-3-enoyl]amino]-2-(oxan-4-yl)acetyl]-7-azadispiro[3.0.45.14]decane-8-carboxamide
• PubChem CID: 89024915
• Molecular Formula: C43H67N7O8S
• Molecular Weight: 842.12 g/mol
• Exact Mass: 841.48
• IUPAC Name: (5R)-N-[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-1-propan-2-ylpiperidine-2-carbonyl]amino]but-3-enoyl]amino]-2-(oxan-4-yl)acetyl]-7-azadispiro[3.0.45.14]decane-8-carboxamide
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)C1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCCN1C(C)C)C(=C)C)C1CCOCC1)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C43H67N7O8S/c1-8-30-24-43(30,39(55)47-59(56,57)48-19-11-12-20-48)46-36(52)32-25-42(40(6,7)41(42)17-13-18-41)26-50(32)38(54)34(29-15-22-58-23-16-29)45-37(53)33(27(2)3)44-35(51)31-14-9-10-21-49(31)28(4)5/h8,28-34H,1-2,9-26H2,3-7H3,(H,44,51)(H,45,53)(H,46,52)(H,47,55)/t30-,31+,32?,33+,34+,42-,43-/m1/s1
• InChIKey: SYWXNUWFWRZSNR-HIQAKPNFSA-N
• XLogP: 2.54
• TPSA: 186.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	842.12
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R)-N-[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-1-propan-2-ylpiperidine-2-carbonyl]amino]but-3-enoyl]amino]-2-(oxan-4-yl)acetyl]-7-azadispiro[3.0.45.14]decane-8-carboxamide?

The IUPAC name of (5R)-N-[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-1-propan-2-ylpiperidine-2-carbonyl]amino]but-3-enoyl]amino]-2-(oxan-4-yl)acetyl]-7-azadispiro[3.0.45.14]decane-8-carboxamide (CID 89024915) is (5R)-N-[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-1-propan-2-ylpiperidine-2-carbonyl]amino]but-3-enoyl]amino]-2-(oxan-4-yl)acetyl]-7-azadispiro[3.0.45.14]decane-8-carboxamide.

What is the SMILES notation for (5R)-N-[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-1-propan-2-ylpiperidine-2-carbonyl]amino]but-3-enoyl]amino]-2-(oxan-4-yl)acetyl]-7-azadispiro[3.0.45.14]decane-8-carboxamide?

The canonical SMILES for (5R)-N-[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-1-propan-2-ylpiperidine-2-carbonyl]amino]but-3-enoyl]amino]-2-(oxan-4-yl)acetyl]-7-azadispiro[3.0.45.14]decane-8-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)C1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCCN1C(C)C)C(=C)C)C1CCOCC1)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1.

What is the InChIKey of (5R)-N-[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-1-propan-2-ylpiperidine-2-carbonyl]amino]but-3-enoyl]amino]-2-(oxan-4-yl)acetyl]-7-azadispiro[3.0.45.14]decane-8-carboxamide?

The InChIKey is SYWXNUWFWRZSNR-HIQAKPNFSA-N. The full InChI is InChI=1S/C43H67N7O8S/c1-8-30-24-43(30,39(55)47-59(56,57)48-19-11-12-20-48)46-36(52)32-25-42(40(6,7)41(42)17-13-18-41)26-50(32)38(54)34(29-15-22-58-23-16-29)45-37(53)33(27(2)3)44-35(51)31-14-9-10-21-49(31)28(4)5/h8,28-34H,1-2,9-26H2,3-7H3,(H,44,51)(H,45,53)(H,46,52)(H,47,55)/t30-,31+,32?,33+,34+,42-,43-/m1/s1.

What are the key properties of (5R)-N-[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-1-propan-2-ylpiperidine-2-carbonyl]amino]but-3-enoyl]amino]-2-(oxan-4-yl)acetyl]-7-azadispiro[3.0.45.14]decane-8-carboxamide?

(5R)-N-[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-1-propan-2-ylpiperidine-2-carbonyl]amino]but-3-enoyl]amino]-2-(oxan-4-yl)acetyl]-7-azadispiro[3.0.45.14]decane-8-carboxamide has a molecular weight of 842.12 g/mol, XLogP of 2.54, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-N-[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-1-propan-2-ylpiperidine-2-carbonyl]amino]but-3-enoyl]amino]-2-(oxan-4-yl)acetyl]-7-azadispiro[3.0.45.14]decane-8-carboxamide is sourced from PubChem (CID 89024915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).