(2S)-N-[(1S)-2-[[(2S)-1-[(2S,4R)-4-(2-cyclobutylpropan-2-yl)-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-1-(2-methoxyethyl)piperidine-2-carboxamide

C45H76N6O7 — CID 143787459

About (2S)-N-[(1S)-2-[[(2S)-1-[(2S,4R)-4-(2-cyclobutylpropan-2-yl)-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-1-(2-methoxyethyl)piperidine-2-carboxamide

(2S)-N-[(1S)-2-[[(2S)-1-[(2S,4R)-4-(2-cyclobutylpropan-2-yl)-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-1-(2-methoxyethyl)piperidine-2-carboxamide (PubChem CID 143787459) has the molecular formula C45H76N6O7 and a molecular weight of 813.14 g/mol. Its IUPAC name is (2S)-N-[(1S)-2-[[(2S)-1-[(2S,4R)-4-(2-cyclobutylpropan-2-yl)-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-1-(2-methoxyethyl)piperidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(1S)-2-[[(2S)-1-[(2S,4R)-4-(2-cyclobutylpropan-2-yl)-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-1-(2-methoxyethyl)piperidine-2-carboxamide
• PubChem CID: 143787459
• Molecular Formula: C45H76N6O7
• Molecular Weight: 813.14 g/mol
• Exact Mass: 812.58
• IUPAC Name: (2S)-N-[(1S)-2-[[(2S)-1-[(2S,4R)-4-(2-cyclobutylpropan-2-yl)-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-1-(2-methoxyethyl)piperidine-2-carboxamide
• SMILES: CCC[C@H](NC(=O)[C@@H]1C[C@](C)(C(C)(C)C2CCC2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCCN1CCOC)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
• InChI: InChI=1S/C45H76N6O7/c1-9-16-32(36(52)41(56)46-31-22-23-31)47-39(54)34-27-45(7,44(5,6)30-19-15-20-30)28-51(34)42(57)37(43(2,3)4)49-40(55)35(29-17-11-10-12-18-29)48-38(53)33-21-13-14-24-50(33)25-26-58-8/h29-35,37H,9-28H2,1-8H3,(H,46,56)(H,47,54)(H,48,53)(H,49,55)/t32-,33-,34-,35-,37+,45-/m0/s1
• InChIKey: OMGLHXGTRSBVJR-JLVLDILGSA-N
• XLogP: 4.65
• TPSA: 166.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	813.14
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-2-[[(2S)-1-[(2S,4R)-4-(2-cyclobutylpropan-2-yl)-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-1-(2-methoxyethyl)piperidine-2-carboxamide?

The IUPAC name of (2S)-N-[(1S)-2-[[(2S)-1-[(2S,4R)-4-(2-cyclobutylpropan-2-yl)-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-1-(2-methoxyethyl)piperidine-2-carboxamide (CID 143787459) is (2S)-N-[(1S)-2-[[(2S)-1-[(2S,4R)-4-(2-cyclobutylpropan-2-yl)-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-1-(2-methoxyethyl)piperidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[(1S)-2-[[(2S)-1-[(2S,4R)-4-(2-cyclobutylpropan-2-yl)-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-1-(2-methoxyethyl)piperidine-2-carboxamide?

The canonical SMILES for (2S)-N-[(1S)-2-[[(2S)-1-[(2S,4R)-4-(2-cyclobutylpropan-2-yl)-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-1-(2-methoxyethyl)piperidine-2-carboxamide is CCC[C@H](NC(=O)[C@@H]1C[C@](C)(C(C)(C)C2CCC2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCCN1CCOC)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1.

What is the InChIKey of (2S)-N-[(1S)-2-[[(2S)-1-[(2S,4R)-4-(2-cyclobutylpropan-2-yl)-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-1-(2-methoxyethyl)piperidine-2-carboxamide?

The InChIKey is OMGLHXGTRSBVJR-JLVLDILGSA-N. The full InChI is InChI=1S/C45H76N6O7/c1-9-16-32(36(52)41(56)46-31-22-23-31)47-39(54)34-27-45(7,44(5,6)30-19-15-20-30)28-51(34)42(57)37(43(2,3)4)49-40(55)35(29-17-11-10-12-18-29)48-38(53)33-21-13-14-24-50(33)25-26-58-8/h29-35,37H,9-28H2,1-8H3,(H,46,56)(H,47,54)(H,48,53)(H,49,55)/t32-,33-,34-,35-,37+,45-/m0/s1.

What are the key properties of (2S)-N-[(1S)-2-[[(2S)-1-[(2S,4R)-4-(2-cyclobutylpropan-2-yl)-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-1-(2-methoxyethyl)piperidine-2-carboxamide?

(2S)-N-[(1S)-2-[[(2S)-1-[(2S,4R)-4-(2-cyclobutylpropan-2-yl)-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-1-(2-methoxyethyl)piperidine-2-carboxamide has a molecular weight of 813.14 g/mol, XLogP of 4.65, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1S)-2-[[(2S)-1-[(2S,4R)-4-(2-cyclobutylpropan-2-yl)-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-1-(2-methoxyethyl)piperidine-2-carboxamide is sourced from PubChem (CID 143787459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).