N-[(2S)-1-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-[[(3S)-1,2-dioxo-1-[[2-oxo-2-[(4-phenylphenyl)sulfonylamino]ethyl]amino]pentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide

C45H60N8O9S — CID 10191251

About N-[(2S)-1-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-[[(3S)-1,2-dioxo-1-[[2-oxo-2-[(4-phenylphenyl)sulfonylamino]ethyl]amino]pentan-3-yl]amino]-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)-3-cyclohexyl-1-[[(3S)-1,2-dioxo-1-[[2-oxo-2-[(4-phenylphenyl)sulfonylamino]ethyl]amino]pentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide (PubChem CID 10191251) has the molecular formula C45H60N8O9S and a molecular weight of 889.09 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-[[(3S)-1,2-dioxo-1-[[2-oxo-2-[(4-phenylphenyl)sulfonylamino]ethyl]amino]pentan-3-yl]amino]-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)-3-cyclohexyl-1-[[(3S)-1,2-dioxo-1-[[2-oxo-2-[(4-phenylphenyl)sulfonylamino]ethyl]amino]pentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide
• PubChem CID: 10191251
• Molecular Formula: C45H60N8O9S
• Molecular Weight: 889.09 g/mol
• Exact Mass: 888.42
• IUPAC Name: N-[(2S)-1-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-[[(3S)-1,2-dioxo-1-[[2-oxo-2-[(4-phenylphenyl)sulfonylamino]ethyl]amino]pentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide
• SMILES: CC[C@H](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)c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C45H60N8O9S/c1-6-29(5)39(52-42(57)35(24-28(3)4)50-43(58)37-26-46-22-23-47-37)44(59)51-36(25-30-14-10-8-11-15-30)41(56)49-34(7-2)40(55)45(60)48-27-38(54)53-63(61,62)33-20-18-32(19-21-33)31-16-12-9-13-17-31/h9,12-13,16-23,26,28-30,34-36,39H,6-8,10-11,14-15,24-25,27H2,1-5H3,(H,48,60)(H,49,56)(H,50,58)(H,51,59)(H,52,57)(H,53,54)/t29-,34-,35-,36-,39-/m0/s1
• InChIKey: VNAMQVKGDZPLAI-TVAAOUNESA-N
• XLogP: 3.36
• TPSA: 251.59 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	889.09
LogP ≤ 5	3.36
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)-3-cyclohexyl-1-[[(3S)-1,2-dioxo-1-[[2-oxo-2-[(4-phenylphenyl)sulfonylamino]ethyl]amino]pentan-3-yl]amino]-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)-3-cyclohexyl-1-[[(3S)-1,2-dioxo-1-[[2-oxo-2-[(4-phenylphenyl)sulfonylamino]ethyl]amino]pentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide (CID 10191251) is N-[(2S)-1-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-[[(3S)-1,2-dioxo-1-[[2-oxo-2-[(4-phenylphenyl)sulfonylamino]ethyl]amino]pentan-3-yl]amino]-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)-3-cyclohexyl-1-[[(3S)-1,2-dioxo-1-[[2-oxo-2-[(4-phenylphenyl)sulfonylamino]ethyl]amino]pentan-3-yl]amino]-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)-3-cyclohexyl-1-[[(3S)-1,2-dioxo-1-[[2-oxo-2-[(4-phenylphenyl)sulfonylamino]ethyl]amino]pentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide is CC[C@H](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)c1ccc(-c2ccccc2)cc1.

What is the InChIKey of N-[(2S)-1-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-[[(3S)-1,2-dioxo-1-[[2-oxo-2-[(4-phenylphenyl)sulfonylamino]ethyl]amino]pentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide?

The InChIKey is VNAMQVKGDZPLAI-TVAAOUNESA-N. The full InChI is InChI=1S/C45H60N8O9S/c1-6-29(5)39(52-42(57)35(24-28(3)4)50-43(58)37-26-46-22-23-47-37)44(59)51-36(25-30-14-10-8-11-15-30)41(56)49-34(7-2)40(55)45(60)48-27-38(54)53-63(61,62)33-20-18-32(19-21-33)31-16-12-9-13-17-31/h9,12-13,16-23,26,28-30,34-36,39H,6-8,10-11,14-15,24-25,27H2,1-5H3,(H,48,60)(H,49,56)(H,50,58)(H,51,59)(H,52,57)(H,53,54)/t29-,34-,35-,36-,39-/m0/s1.

What are the key properties of N-[(2S)-1-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-[[(3S)-1,2-dioxo-1-[[2-oxo-2-[(4-phenylphenyl)sulfonylamino]ethyl]amino]pentan-3-yl]amino]-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)-3-cyclohexyl-1-[[(3S)-1,2-dioxo-1-[[2-oxo-2-[(4-phenylphenyl)sulfonylamino]ethyl]amino]pentan-3-yl]amino]-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 889.09 g/mol, XLogP of 3.36, 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)-3-cyclohexyl-1-[[(3S)-1,2-dioxo-1-[[2-oxo-2-[(4-phenylphenyl)sulfonylamino]ethyl]amino]pentan-3-yl]amino]-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 10191251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).