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

C38H53ClN8O7 — CID 67189206

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

N-[2-[[1-[4-[(5-chloro-2-pyridinyl)oxy]-2-[[1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide (PubChem CID 67189206) has the molecular formula C38H53ClN8O7 and a molecular weight of 769.34 g/mol. Its IUPAC name is N-[2-[[1-[4-[(5-chloro-2-pyridinyl)oxy]-2-[[1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[1-[4-[(5-chloro-2-pyridinyl)oxy]-2-[[1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide
• PubChem CID: 67189206
• Molecular Formula: C38H53ClN8O7
• Molecular Weight: 769.34 g/mol
• Exact Mass: 768.37
• IUPAC Name: N-[2-[[1-[4-[(5-chloro-2-pyridinyl)oxy]-2-[[1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide
• SMILES: CCCC(NC(=O)C1CC(Oc2ccc(Cl)cn2)CN1C(=O)C(NC(=O)C(NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(O)C(=O)NC1CC1
• InChI: InChI=1S/C38H53ClN8O7/c1-5-9-26(31(48)36(52)43-24-13-14-24)44-34(50)28-18-25(54-29-15-12-23(39)19-42-29)21-47(28)37(53)32(38(2,3)4)46-35(51)30(22-10-7-6-8-11-22)45-33(49)27-20-40-16-17-41-27/h12,15-17,19-20,22,24-26,28,30-32,48H,5-11,13-14,18,21H2,1-4H3,(H,43,52)(H,44,50)(H,45,49)(H,46,51)
• InChIKey: ZZNVMXXXJFBFAP-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 204.84 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	769.34
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-[4-[(5-chloro-2-pyridinyl)oxy]-2-[[1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide?

The IUPAC name of N-[2-[[1-[4-[(5-chloro-2-pyridinyl)oxy]-2-[[1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide (CID 67189206) is N-[2-[[1-[4-[(5-chloro-2-pyridinyl)oxy]-2-[[1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide.

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

The canonical SMILES for N-[2-[[1-[4-[(5-chloro-2-pyridinyl)oxy]-2-[[1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide is CCCC(NC(=O)C1CC(Oc2ccc(Cl)cn2)CN1C(=O)C(NC(=O)C(NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(O)C(=O)NC1CC1.

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

The InChIKey is ZZNVMXXXJFBFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H53ClN8O7/c1-5-9-26(31(48)36(52)43-24-13-14-24)44-34(50)28-18-25(54-29-15-12-23(39)19-42-29)21-47(28)37(53)32(38(2,3)4)46-35(51)30(22-10-7-6-8-11-22)45-33(49)27-20-40-16-17-41-27/h12,15-17,19-20,22,24-26,28,30-32,48H,5-11,13-14,18,21H2,1-4H3,(H,43,52)(H,44,50)(H,45,49)(H,46,51).

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

N-[2-[[1-[4-[(5-chloro-2-pyridinyl)oxy]-2-[[1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide has a molecular weight of 769.34 g/mol, XLogP of 2.71, 15 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[1-[4-[(5-chloro-2-pyridinyl)oxy]-2-[[1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide is sourced from PubChem (CID 67189206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).