N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S,4R)-2-[[(3S)-1-(cyclopropylamino)-2-oxohexan-3-yl]carbamoyl]-4-[(5-nitro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide

C38H53N9O8 — CID 143208008

About N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S,4R)-2-[[(3S)-1-(cyclopropylamino)-2-oxohexan-3-yl]carbamoyl]-4-[(5-nitro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide

N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S,4R)-2-[[(3S)-1-(cyclopropylamino)-2-oxohexan-3-yl]carbamoyl]-4-[(5-nitro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide (PubChem CID 143208008) has the molecular formula C38H53N9O8 and a molecular weight of 763.90 g/mol. Its IUPAC name is N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S,4R)-2-[[(3S)-1-(cyclopropylamino)-2-oxohexan-3-yl]carbamoyl]-4-[(5-nitro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S,4R)-2-[[(3S)-1-(cyclopropylamino)-2-oxohexan-3-yl]carbamoyl]-4-[(5-nitro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide
• PubChem CID: 143208008
• Molecular Formula: C38H53N9O8
• Molecular Weight: 763.90 g/mol
• Exact Mass: 763.40
• IUPAC Name: N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S,4R)-2-[[(3S)-1-(cyclopropylamino)-2-oxohexan-3-yl]carbamoyl]-4-[(5-nitro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide
• SMILES: CCC[C@H](NC(=O)[C@@H]1C[C@@H](Oc2ccc([N+](=O)[O-])cn2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)CNC1CC1
• InChI: InChI=1S/C38H53N9O8/c1-5-9-27(30(48)21-41-24-12-13-24)43-35(50)29-18-26(55-31-15-14-25(19-42-31)47(53)54)22-46(29)37(52)33(38(2,3)4)45-36(51)32(23-10-7-6-8-11-23)44-34(49)28-20-39-16-17-40-28/h14-17,19-20,23-24,26-27,29,32-33,41H,5-13,18,21-22H2,1-4H3,(H,43,50)(H,44,49)(H,45,51)/t26-,27+,29+,32+,33-/m1/s1
• InChIKey: ZRISWDLVMZTUNF-OMRKWYNMSA-N
• XLogP: 2.64
• TPSA: 227.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.90
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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)-2-oxohexan-3-yl]carbamoyl]-4-[(5-nitro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide?

The IUPAC name of N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S,4R)-2-[[(3S)-1-(cyclopropylamino)-2-oxohexan-3-yl]carbamoyl]-4-[(5-nitro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide (CID 143208008) is N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S,4R)-2-[[(3S)-1-(cyclopropylamino)-2-oxohexan-3-yl]carbamoyl]-4-[(5-nitro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide.

What is the SMILES notation for N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S,4R)-2-[[(3S)-1-(cyclopropylamino)-2-oxohexan-3-yl]carbamoyl]-4-[(5-nitro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide?

The canonical SMILES for N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S,4R)-2-[[(3S)-1-(cyclopropylamino)-2-oxohexan-3-yl]carbamoyl]-4-[(5-nitro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide is CCC[C@H](NC(=O)[C@@H]1C[C@@H](Oc2ccc([N+](=O)[O-])cn2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)CNC1CC1.

What is the InChIKey of N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S,4R)-2-[[(3S)-1-(cyclopropylamino)-2-oxohexan-3-yl]carbamoyl]-4-[(5-nitro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide?

The InChIKey is ZRISWDLVMZTUNF-OMRKWYNMSA-N. The full InChI is InChI=1S/C38H53N9O8/c1-5-9-27(30(48)21-41-24-12-13-24)43-35(50)29-18-26(55-31-15-14-25(19-42-31)47(53)54)22-46(29)37(52)33(38(2,3)4)45-36(51)32(23-10-7-6-8-11-23)44-34(49)28-20-39-16-17-40-28/h14-17,19-20,23-24,26-27,29,32-33,41H,5-13,18,21-22H2,1-4H3,(H,43,50)(H,44,49)(H,45,51)/t26-,27+,29+,32+,33-/m1/s1.

What are the key properties of N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S,4R)-2-[[(3S)-1-(cyclopropylamino)-2-oxohexan-3-yl]carbamoyl]-4-[(5-nitro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide?

N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S,4R)-2-[[(3S)-1-(cyclopropylamino)-2-oxohexan-3-yl]carbamoyl]-4-[(5-nitro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide has a molecular weight of 763.90 g/mol, XLogP of 2.64, 17 rotatable bonds, 4 hydrogen bond donors, and 12 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)-2-oxohexan-3-yl]carbamoyl]-4-[(5-nitro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide is sourced from PubChem (CID 143208008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).