N-[(1S)-1-cyclohexyl-2-[[1-[3-[[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]amino]methyl]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide

C37H57N7O5 — CID 143414314

About N-[(1S)-1-cyclohexyl-2-[[1-[3-[[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]amino]methyl]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide

N-[(1S)-1-cyclohexyl-2-[[1-[3-[[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]amino]methyl]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide (PubChem CID 143414314) has the molecular formula C37H57N7O5 and a molecular weight of 679.91 g/mol. Its IUPAC name is N-[(1S)-1-cyclohexyl-2-[[1-[3-[[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]amino]methyl]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-cyclohexyl-2-[[1-[3-[[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]amino]methyl]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide
• PubChem CID: 143414314
• Molecular Formula: C37H57N7O5
• Molecular Weight: 679.91 g/mol
• Exact Mass: 679.44
• IUPAC Name: N-[(1S)-1-cyclohexyl-2-[[1-[3-[[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]amino]methyl]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide
• SMILES: CCC[C@H](NCC1CC2CCCC2CN1C(=O)C(NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
• InChI: InChI=1S/C37H57N7O5/c1-5-10-28(31(45)35(48)41-26-15-16-26)40-20-27-19-24-13-9-14-25(24)22-44(27)36(49)32(37(2,3)4)43-34(47)30(23-11-7-6-8-12-23)42-33(46)29-21-38-17-18-39-29/h17-18,21,23-28,30,32,40H,5-16,19-20,22H2,1-4H3,(H,41,48)(H,42,46)(H,43,47)/t24?,25?,27?,28-,30-,32?/m0/s1
• InChIKey: HAXWXQURHOBZHW-YYTBDJAUSA-N
• XLogP: 3.31
• TPSA: 162.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	679.91
LogP ≤ 5	3.31
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 N-[(1S)-1-cyclohexyl-2-[[1-[3-[[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]amino]methyl]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide?

The IUPAC name of N-[(1S)-1-cyclohexyl-2-[[1-[3-[[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]amino]methyl]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide (CID 143414314) is N-[(1S)-1-cyclohexyl-2-[[1-[3-[[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]amino]methyl]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-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-[[1-[3-[[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]amino]methyl]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide?

The canonical SMILES for N-[(1S)-1-cyclohexyl-2-[[1-[3-[[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]amino]methyl]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide is CCC[C@H](NCC1CC2CCCC2CN1C(=O)C(NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1.

What is the InChIKey of N-[(1S)-1-cyclohexyl-2-[[1-[3-[[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]amino]methyl]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide?

The InChIKey is HAXWXQURHOBZHW-YYTBDJAUSA-N. The full InChI is InChI=1S/C37H57N7O5/c1-5-10-28(31(45)35(48)41-26-15-16-26)40-20-27-19-24-13-9-14-25(24)22-44(27)36(49)32(37(2,3)4)43-34(47)30(23-11-7-6-8-12-23)42-33(46)29-21-38-17-18-39-29/h17-18,21,23-28,30,32,40H,5-16,19-20,22H2,1-4H3,(H,41,48)(H,42,46)(H,43,47)/t24?,25?,27?,28-,30-,32?/m0/s1.

What are the key properties of N-[(1S)-1-cyclohexyl-2-[[1-[3-[[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]amino]methyl]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide?

N-[(1S)-1-cyclohexyl-2-[[1-[3-[[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]amino]methyl]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide has a molecular weight of 679.91 g/mol, XLogP of 3.31, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-cyclohexyl-2-[[1-[3-[[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]amino]methyl]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide is sourced from PubChem (CID 143414314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).