N-[(1S)-1-cyclohexyl-2-[[(1S)-2-[(2S,4S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]carbamoyl]-4-(2-methylprop-1-enyl)pyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]amino]-2-oxoethyl]pyrazine-2-carboxamide

C41H57N7O6 — CID 143352500

About N-[(1S)-1-cyclohexyl-2-[[(1S)-2-[(2S,4S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]carbamoyl]-4-(2-methylprop-1-enyl)pyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]amino]-2-oxoethyl]pyrazine-2-carboxamide

N-[(1S)-1-cyclohexyl-2-[[(1S)-2-[(2S,4S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]carbamoyl]-4-(2-methylprop-1-enyl)pyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]amino]-2-oxoethyl]pyrazine-2-carboxamide (PubChem CID 143352500) has the molecular formula C41H57N7O6 and a molecular weight of 743.95 g/mol. Its IUPAC name is N-[(1S)-1-cyclohexyl-2-[[(1S)-2-[(2S,4S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]carbamoyl]-4-(2-methylprop-1-enyl)pyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]amino]-2-oxoethyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-cyclohexyl-2-[[(1S)-2-[(2S,4S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]carbamoyl]-4-(2-methylprop-1-enyl)pyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]amino]-2-oxoethyl]pyrazine-2-carboxamide
• PubChem CID: 143352500
• Molecular Formula: C41H57N7O6
• Molecular Weight: 743.95 g/mol
• Exact Mass: 743.44
• IUPAC Name: N-[(1S)-1-cyclohexyl-2-[[(1S)-2-[(2S,4S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]carbamoyl]-4-(2-methylprop-1-enyl)pyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]amino]-2-oxoethyl]pyrazine-2-carboxamide
• SMILES: C#CCCC(NC(=O)[C@@H]1C[C@@H](C=C(C)C)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C1(C)CCCCC1)C(=O)C(=O)NCC=C
• InChI: InChI=1S/C41H57N7O6/c1-6-8-17-30(34(49)39(53)44-20-7-2)45-37(51)32-24-28(23-27(3)4)26-48(32)40(54)35(41(5)18-13-10-14-19-41)47-38(52)33(29-15-11-9-12-16-29)46-36(50)31-25-42-21-22-43-31/h1,7,21-23,25,28-30,32-33,35H,2,8-20,24,26H2,3-5H3,(H,44,53)(H,45,51)(H,46,50)(H,47,52)/t28-,30?,32+,33+,35-/m1/s1
• InChIKey: JRRMRQSPTSWSPL-RQDABKTISA-N
• XLogP: 3.56
• TPSA: 179.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	743.95
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyclohexyl-2-[[(1S)-2-[(2S,4S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]carbamoyl]-4-(2-methylprop-1-enyl)pyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]amino]-2-oxoethyl]pyrazine-2-carboxamide?

The IUPAC name of N-[(1S)-1-cyclohexyl-2-[[(1S)-2-[(2S,4S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]carbamoyl]-4-(2-methylprop-1-enyl)pyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]amino]-2-oxoethyl]pyrazine-2-carboxamide (CID 143352500) is N-[(1S)-1-cyclohexyl-2-[[(1S)-2-[(2S,4S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]carbamoyl]-4-(2-methylprop-1-enyl)pyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]amino]-2-oxoethyl]pyrazine-2-carboxamide.

What is the SMILES notation for N-[(1S)-1-cyclohexyl-2-[[(1S)-2-[(2S,4S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]carbamoyl]-4-(2-methylprop-1-enyl)pyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]amino]-2-oxoethyl]pyrazine-2-carboxamide?

The canonical SMILES for N-[(1S)-1-cyclohexyl-2-[[(1S)-2-[(2S,4S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]carbamoyl]-4-(2-methylprop-1-enyl)pyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]amino]-2-oxoethyl]pyrazine-2-carboxamide is C#CCCC(NC(=O)[C@@H]1C[C@@H](C=C(C)C)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C1(C)CCCCC1)C(=O)C(=O)NCC=C.

What is the InChIKey of N-[(1S)-1-cyclohexyl-2-[[(1S)-2-[(2S,4S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]carbamoyl]-4-(2-methylprop-1-enyl)pyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]amino]-2-oxoethyl]pyrazine-2-carboxamide?

The InChIKey is JRRMRQSPTSWSPL-RQDABKTISA-N. The full InChI is InChI=1S/C41H57N7O6/c1-6-8-17-30(34(49)39(53)44-20-7-2)45-37(51)32-24-28(23-27(3)4)26-48(32)40(54)35(41(5)18-13-10-14-19-41)47-38(52)33(29-15-11-9-12-16-29)46-36(50)31-25-42-21-22-43-31/h1,7,21-23,25,28-30,32-33,35H,2,8-20,24,26H2,3-5H3,(H,44,53)(H,45,51)(H,46,50)(H,47,52)/t28-,30?,32+,33+,35-/m1/s1.

What are the key properties of N-[(1S)-1-cyclohexyl-2-[[(1S)-2-[(2S,4S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]carbamoyl]-4-(2-methylprop-1-enyl)pyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]amino]-2-oxoethyl]pyrazine-2-carboxamide?

N-[(1S)-1-cyclohexyl-2-[[(1S)-2-[(2S,4S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]carbamoyl]-4-(2-methylprop-1-enyl)pyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]amino]-2-oxoethyl]pyrazine-2-carboxamide has a molecular weight of 743.95 g/mol, XLogP of 3.56, 16 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-[[(1S)-2-[(2S,4S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]carbamoyl]-4-(2-methylprop-1-enyl)pyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]amino]-2-oxoethyl]pyrazine-2-carboxamide is sourced from PubChem (CID 143352500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).