(3S)-N-[(2S)-1-[[(2S)-1-[(5R,8S)-8-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-4-propan-2-ylmorpholine-3-carboxamide

C41H66N6O8S — CID 163885457

About (3S)-N-[(2S)-1-[[(2S)-1-[(5R,8S)-8-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-4-propan-2-ylmorpholine-3-carboxamide

(3S)-N-[(2S)-1-[[(2S)-1-[(5R,8S)-8-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-4-propan-2-ylmorpholine-3-carboxamide (PubChem CID 163885457) has the molecular formula C41H66N6O8S and a molecular weight of 803.08 g/mol. Its IUPAC name is (3S)-N-[(2S)-1-[[(2S)-1-[(5R,8S)-8-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-4-propan-2-ylmorpholine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[(2S)-1-[[(2S)-1-[(5R,8S)-8-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-4-propan-2-ylmorpholine-3-carboxamide
• PubChem CID: 163885457
• Molecular Formula: C41H66N6O8S
• Molecular Weight: 803.08 g/mol
• Exact Mass: 802.47
• IUPAC Name: (3S)-N-[(2S)-1-[[(2S)-1-[(5R,8S)-8-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-4-propan-2-ylmorpholine-3-carboxamide
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1COCCN1C(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C41H66N6O8S/c1-12-25-20-41(25,35(52)45-56(53,54)26-14-15-26)44-32(49)27-21-40(38(10,11)39(40)16-13-17-39)23-47(27)34(51)30(37(7,8)9)43-33(50)29(36(4,5)6)42-31(48)28-22-55-19-18-46(28)24(2)3/h12,24-30H,1,13-23H2,2-11H3,(H,42,48)(H,43,50)(H,44,49)(H,45,52)/t25-,27+,28+,29-,30-,40-,41-/m1/s1
• InChIKey: PWYHGXCHYCZABB-BYEPQWEBSA-N
• XLogP: 2.62
• TPSA: 183.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	803.08
LogP ≤ 5	2.62
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 (3S)-N-[(2S)-1-[[(2S)-1-[(5R,8S)-8-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-4-propan-2-ylmorpholine-3-carboxamide?

The IUPAC name of (3S)-N-[(2S)-1-[[(2S)-1-[(5R,8S)-8-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-4-propan-2-ylmorpholine-3-carboxamide (CID 163885457) is (3S)-N-[(2S)-1-[[(2S)-1-[(5R,8S)-8-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-4-propan-2-ylmorpholine-3-carboxamide.

What is the SMILES notation for (3S)-N-[(2S)-1-[[(2S)-1-[(5R,8S)-8-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-4-propan-2-ylmorpholine-3-carboxamide?

The canonical SMILES for (3S)-N-[(2S)-1-[[(2S)-1-[(5R,8S)-8-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-4-propan-2-ylmorpholine-3-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1COCCN1C(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (3S)-N-[(2S)-1-[[(2S)-1-[(5R,8S)-8-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-4-propan-2-ylmorpholine-3-carboxamide?

The InChIKey is PWYHGXCHYCZABB-BYEPQWEBSA-N. The full InChI is InChI=1S/C41H66N6O8S/c1-12-25-20-41(25,35(52)45-56(53,54)26-14-15-26)44-32(49)27-21-40(38(10,11)39(40)16-13-17-39)23-47(27)34(51)30(37(7,8)9)43-33(50)29(36(4,5)6)42-31(48)28-22-55-19-18-46(28)24(2)3/h12,24-30H,1,13-23H2,2-11H3,(H,42,48)(H,43,50)(H,44,49)(H,45,52)/t25-,27+,28+,29-,30-,40-,41-/m1/s1.

What are the key properties of (3S)-N-[(2S)-1-[[(2S)-1-[(5R,8S)-8-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-4-propan-2-ylmorpholine-3-carboxamide?

(3S)-N-[(2S)-1-[[(2S)-1-[(5R,8S)-8-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-4-propan-2-ylmorpholine-3-carboxamide has a molecular weight of 803.08 g/mol, XLogP of 2.62, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(2S)-1-[[(2S)-1-[(5R,8S)-8-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-4-propan-2-ylmorpholine-3-carboxamide is sourced from PubChem (CID 163885457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).