N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S,4R)-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-quinazolin-4-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-1H-imidazole-2-carboxamide

C40H53N9O7 — CID 11764189

About N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S,4R)-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-quinazolin-4-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-1H-imidazole-2-carboxamide

N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S,4R)-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-quinazolin-4-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-1H-imidazole-2-carboxamide (PubChem CID 11764189) has the molecular formula C40H53N9O7 and a molecular weight of 771.92 g/mol. Its IUPAC name is N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S,4R)-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-quinazolin-4-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-1H-imidazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S,4R)-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-quinazolin-4-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-1H-imidazole-2-carboxamide
• PubChem CID: 11764189
• Molecular Formula: C40H53N9O7
• Molecular Weight: 771.92 g/mol
• Exact Mass: 771.41
• IUPAC Name: N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S,4R)-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-quinazolin-4-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-1H-imidazole-2-carboxamide
• SMILES: CCC[C@H](NC(=O)[C@@H]1C[C@@H](Oc2ncnc3ccccc23)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1ncc[nH]1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
• InChI: InChI=1S/C40H53N9O7/c1-5-11-28(31(50)36(53)45-24-16-17-24)46-34(51)29-20-25(56-38-26-14-9-10-15-27(26)43-22-44-38)21-49(29)39(55)32(40(2,3)4)48-35(52)30(23-12-7-6-8-13-23)47-37(54)33-41-18-19-42-33/h9-10,14-15,18-19,22-25,28-30,32H,5-8,11-13,16-17,20-21H2,1-4H3,(H,41,42)(H,45,53)(H,46,51)(H,47,54)(H,48,52)/t25-,28+,29+,30+,32-/m1/s1
• InChIKey: RGHAFWQCSOHXBI-OHHCATKRSA-N
• XLogP: 2.74
• TPSA: 217.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	771.92
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S,4R)-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-quinazolin-4-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-1H-imidazole-2-carboxamide?

The IUPAC name of N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S,4R)-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-quinazolin-4-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-1H-imidazole-2-carboxamide (CID 11764189) is N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S,4R)-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-quinazolin-4-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-1H-imidazole-2-carboxamide.

What is the SMILES notation for N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S,4R)-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-quinazolin-4-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-1H-imidazole-2-carboxamide?

The canonical SMILES for N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S,4R)-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-quinazolin-4-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-1H-imidazole-2-carboxamide is CCC[C@H](NC(=O)[C@@H]1C[C@@H](Oc2ncnc3ccccc23)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1ncc[nH]1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1.

What is the InChIKey of N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S,4R)-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-quinazolin-4-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-1H-imidazole-2-carboxamide?

The InChIKey is RGHAFWQCSOHXBI-OHHCATKRSA-N. The full InChI is InChI=1S/C40H53N9O7/c1-5-11-28(31(50)36(53)45-24-16-17-24)46-34(51)29-20-25(56-38-26-14-9-10-15-27(26)43-22-44-38)21-49(29)39(55)32(40(2,3)4)48-35(52)30(23-12-7-6-8-13-23)47-37(54)33-41-18-19-42-33/h9-10,14-15,18-19,22-25,28-30,32H,5-8,11-13,16-17,20-21H2,1-4H3,(H,41,42)(H,45,53)(H,46,51)(H,47,54)(H,48,52)/t25-,28+,29+,30+,32-/m1/s1.

What are the key properties of N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S,4R)-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-quinazolin-4-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-1H-imidazole-2-carboxamide?

N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S,4R)-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-quinazolin-4-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-1H-imidazole-2-carboxamide has a molecular weight of 771.92 g/mol, XLogP of 2.74, 15 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S,4R)-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-quinazolin-4-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 11764189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).