N-[(3S)-1-[(2S)-1-[(2S,4S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-oxo-1-azaspiro[3.5]nonan-3-yl]quinoline-3-carboxamide

C42H56N6O6 — CID 143353442

About N-[(3S)-1-[(2S)-1-[(2S,4S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-oxo-1-azaspiro[3.5]nonan-3-yl]quinoline-3-carboxamide

N-[(3S)-1-[(2S)-1-[(2S,4S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-oxo-1-azaspiro[3.5]nonan-3-yl]quinoline-3-carboxamide (PubChem CID 143353442) has the molecular formula C42H56N6O6 and a molecular weight of 740.95 g/mol. Its IUPAC name is N-[(3S)-1-[(2S)-1-[(2S,4S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-oxo-1-azaspiro[3.5]nonan-3-yl]quinoline-3-carboxamide.

Molecular Properties

• Compound Name: N-[(3S)-1-[(2S)-1-[(2S,4S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-oxo-1-azaspiro[3.5]nonan-3-yl]quinoline-3-carboxamide
• PubChem CID: 143353442
• Molecular Formula: C42H56N6O6
• Molecular Weight: 740.95 g/mol
• Exact Mass: 740.43
• IUPAC Name: N-[(3S)-1-[(2S)-1-[(2S,4S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-oxo-1-azaspiro[3.5]nonan-3-yl]quinoline-3-carboxamide
• SMILES: C=CCNC(=O)C(=O)C(CC1CC1)NC(=O)[C@@H]1C[C@@H](C(C)C)CN1C(=O)[C@@H](N1C(=O)[C@@H](NC(=O)c2cnc3ccccc3c2)C12CCCCC2)C(C)(C)C
• InChI: InChI=1S/C42H56N6O6/c1-7-19-43-38(52)33(49)31(20-26-15-16-26)45-37(51)32-22-29(25(2)3)24-47(32)40(54)35(41(4,5)6)48-39(53)34(42(48)17-11-8-12-18-42)46-36(50)28-21-27-13-9-10-14-30(27)44-23-28/h7,9-10,13-14,21,23,25-26,29,31-32,34-35H,1,8,11-12,15-20,22,24H2,2-6H3,(H,43,52)(H,45,51)(H,46,50)/t29-,31?,32+,34-,35-/m1/s1
• InChIKey: GPLRTGZIMUVMFO-JOZBTAGWSA-N
• XLogP: 4.32
• TPSA: 157.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	740.95
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	3
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 N-[(3S)-1-[(2S)-1-[(2S,4S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-oxo-1-azaspiro[3.5]nonan-3-yl]quinoline-3-carboxamide?

The IUPAC name of N-[(3S)-1-[(2S)-1-[(2S,4S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-oxo-1-azaspiro[3.5]nonan-3-yl]quinoline-3-carboxamide (CID 143353442) is N-[(3S)-1-[(2S)-1-[(2S,4S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-oxo-1-azaspiro[3.5]nonan-3-yl]quinoline-3-carboxamide.

What is the SMILES notation for N-[(3S)-1-[(2S)-1-[(2S,4S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-oxo-1-azaspiro[3.5]nonan-3-yl]quinoline-3-carboxamide?

The canonical SMILES for N-[(3S)-1-[(2S)-1-[(2S,4S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-oxo-1-azaspiro[3.5]nonan-3-yl]quinoline-3-carboxamide is C=CCNC(=O)C(=O)C(CC1CC1)NC(=O)[C@@H]1C[C@@H](C(C)C)CN1C(=O)[C@@H](N1C(=O)[C@@H](NC(=O)c2cnc3ccccc3c2)C12CCCCC2)C(C)(C)C.

What is the InChIKey of N-[(3S)-1-[(2S)-1-[(2S,4S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-oxo-1-azaspiro[3.5]nonan-3-yl]quinoline-3-carboxamide?

The InChIKey is GPLRTGZIMUVMFO-JOZBTAGWSA-N. The full InChI is InChI=1S/C42H56N6O6/c1-7-19-43-38(52)33(49)31(20-26-15-16-26)45-37(51)32-22-29(25(2)3)24-47(32)40(54)35(41(4,5)6)48-39(53)34(42(48)17-11-8-12-18-42)46-36(50)28-21-27-13-9-10-14-30(27)44-23-28/h7,9-10,13-14,21,23,25-26,29,31-32,34-35H,1,8,11-12,15-20,22,24H2,2-6H3,(H,43,52)(H,45,51)(H,46,50)/t29-,31?,32+,34-,35-/m1/s1.

What are the key properties of N-[(3S)-1-[(2S)-1-[(2S,4S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-oxo-1-azaspiro[3.5]nonan-3-yl]quinoline-3-carboxamide?

N-[(3S)-1-[(2S)-1-[(2S,4S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-oxo-1-azaspiro[3.5]nonan-3-yl]quinoline-3-carboxamide has a molecular weight of 740.95 g/mol, XLogP of 4.32, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-1-[(2S)-1-[(2S,4S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-oxo-1-azaspiro[3.5]nonan-3-yl]quinoline-3-carboxamide is sourced from PubChem (CID 143353442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).