N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[1-[[2-(benzylsulfonylamino)-2-oxoethyl]amino]-1,2-dioxopentan-3-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide

C40H58N8O9S — CID 10147427

About N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[1-[[2-(benzylsulfonylamino)-2-oxoethyl]amino]-1,2-dioxopentan-3-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide

N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[1-[[2-(benzylsulfonylamino)-2-oxoethyl]amino]-1,2-dioxopentan-3-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide (PubChem CID 10147427) has the molecular formula C40H58N8O9S and a molecular weight of 827.02 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[1-[[2-(benzylsulfonylamino)-2-oxoethyl]amino]-1,2-dioxopentan-3-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[1-[[2-(benzylsulfonylamino)-2-oxoethyl]amino]-1,2-dioxopentan-3-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide
• PubChem CID: 10147427
• Molecular Formula: C40H58N8O9S
• Molecular Weight: 827.02 g/mol
• Exact Mass: 826.40
• IUPAC Name: N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[1-[[2-(benzylsulfonylamino)-2-oxoethyl]amino]-1,2-dioxopentan-3-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide
• SMILES: CCC(NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cnccn1)[C@@H](C)CC)C(=O)C(=O)NCC(=O)NS(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C40H58N8O9S/c1-6-26(5)34(47-37(52)30(20-25(3)4)45-38(53)32-22-41-18-19-42-32)39(54)46-31(21-27-14-10-8-11-15-27)36(51)44-29(7-2)35(50)40(55)43-23-33(49)48-58(56,57)24-28-16-12-9-13-17-28/h9,12-13,16-19,22,25-27,29-31,34H,6-8,10-11,14-15,20-21,23-24H2,1-5H3,(H,43,55)(H,44,51)(H,45,53)(H,46,54)(H,47,52)(H,48,49)/t26-,29?,30-,31-,34-/m0/s1
• InChIKey: QIECPRJVQVQENL-XXYJLOMGSA-N
• XLogP: 1.83
• TPSA: 251.59 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	827.02
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[1-[[2-(benzylsulfonylamino)-2-oxoethyl]amino]-1,2-dioxopentan-3-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide?

The IUPAC name of N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[1-[[2-(benzylsulfonylamino)-2-oxoethyl]amino]-1,2-dioxopentan-3-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide (CID 10147427) is N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[1-[[2-(benzylsulfonylamino)-2-oxoethyl]amino]-1,2-dioxopentan-3-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[1-[[2-(benzylsulfonylamino)-2-oxoethyl]amino]-1,2-dioxopentan-3-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide?

The canonical SMILES for N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[1-[[2-(benzylsulfonylamino)-2-oxoethyl]amino]-1,2-dioxopentan-3-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide is CCC(NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cnccn1)[C@@H](C)CC)C(=O)C(=O)NCC(=O)NS(=O)(=O)Cc1ccccc1.

What is the InChIKey of N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[1-[[2-(benzylsulfonylamino)-2-oxoethyl]amino]-1,2-dioxopentan-3-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide?

The InChIKey is QIECPRJVQVQENL-XXYJLOMGSA-N. The full InChI is InChI=1S/C40H58N8O9S/c1-6-26(5)34(47-37(52)30(20-25(3)4)45-38(53)32-22-41-18-19-42-32)39(54)46-31(21-27-14-10-8-11-15-27)36(51)44-29(7-2)35(50)40(55)43-23-33(49)48-58(56,57)24-28-16-12-9-13-17-28/h9,12-13,16-19,22,25-27,29-31,34H,6-8,10-11,14-15,20-21,23-24H2,1-5H3,(H,43,55)(H,44,51)(H,45,53)(H,46,54)(H,47,52)(H,48,49)/t26-,29?,30-,31-,34-/m0/s1.

What are the key properties of N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[1-[[2-(benzylsulfonylamino)-2-oxoethyl]amino]-1,2-dioxopentan-3-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide?

N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[1-[[2-(benzylsulfonylamino)-2-oxoethyl]amino]-1,2-dioxopentan-3-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide has a molecular weight of 827.02 g/mol, XLogP of 1.83, 22 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[1-[[2-(benzylsulfonylamino)-2-oxoethyl]amino]-1,2-dioxopentan-3-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 10147427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).