N-[(1R)-1-cyclohexyl-2-[[(2S)-1-[(2S,3R)-2-[[(3R)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3-ethoxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide

C35H53N7O7 — CID 24772821

About N-[(1R)-1-cyclohexyl-2-[[(2S)-1-[(2S,3R)-2-[[(3R)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3-ethoxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide

N-[(1R)-1-cyclohexyl-2-[[(2S)-1-[(2S,3R)-2-[[(3R)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3-ethoxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide (PubChem CID 24772821) has the molecular formula C35H53N7O7 and a molecular weight of 683.85 g/mol. Its IUPAC name is N-[(1R)-1-cyclohexyl-2-[[(2S)-1-[(2S,3R)-2-[[(3R)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3-ethoxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-1-cyclohexyl-2-[[(2S)-1-[(2S,3R)-2-[[(3R)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3-ethoxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide
• PubChem CID: 24772821
• Molecular Formula: C35H53N7O7
• Molecular Weight: 683.85 g/mol
• Exact Mass: 683.40
• IUPAC Name: N-[(1R)-1-cyclohexyl-2-[[(2S)-1-[(2S,3R)-2-[[(3R)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3-ethoxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide
• SMILES: CCC[C@@H](NC(=O)[C@@H]1[C@H](OCC)CCN1C(=O)[C@@H](NC(=O)[C@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
• InChI: InChI=1S/C35H53N7O7/c1-6-11-23(28(43)33(47)38-22-14-15-22)39-32(46)27-25(49-7-2)16-19-42(27)34(48)29(35(3,4)5)41-31(45)26(21-12-9-8-10-13-21)40-30(44)24-20-36-17-18-37-24/h17-18,20-23,25-27,29H,6-16,19H2,1-5H3,(H,38,47)(H,39,46)(H,40,44)(H,41,45)/t23-,25-,26-,27+,29-/m1/s1
• InChIKey: VVDHDKXCNXAVMR-AELZRJONSA-N
• XLogP: 1.82
• TPSA: 188.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	683.85
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[(1R)-1-cyclohexyl-2-[[(2S)-1-[(2S,3R)-2-[[(3R)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3-ethoxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide (CID 24772821) is N-[(1R)-1-cyclohexyl-2-[[(2S)-1-[(2S,3R)-2-[[(3R)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3-ethoxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide.

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

The canonical SMILES for N-[(1R)-1-cyclohexyl-2-[[(2S)-1-[(2S,3R)-2-[[(3R)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3-ethoxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide is CCC[C@@H](NC(=O)[C@@H]1[C@H](OCC)CCN1C(=O)[C@@H](NC(=O)[C@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1.

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

The InChIKey is VVDHDKXCNXAVMR-AELZRJONSA-N. The full InChI is InChI=1S/C35H53N7O7/c1-6-11-23(28(43)33(47)38-22-14-15-22)39-32(46)27-25(49-7-2)16-19-42(27)34(48)29(35(3,4)5)41-31(45)26(21-12-9-8-10-13-21)40-30(44)24-20-36-17-18-37-24/h17-18,20-23,25-27,29H,6-16,19H2,1-5H3,(H,38,47)(H,39,46)(H,40,44)(H,41,45)/t23-,25-,26-,27+,29-/m1/s1.

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

N-[(1R)-1-cyclohexyl-2-[[(2S)-1-[(2S,3R)-2-[[(3R)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3-ethoxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide has a molecular weight of 683.85 g/mol, XLogP of 1.82, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-cyclohexyl-2-[[(2S)-1-[(2S,3R)-2-[[(3R)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3-ethoxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide is sourced from PubChem (CID 24772821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).