benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(pyrido[2,3-b]pyrazine-7-carbonylamino)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate

C42H53N11O8 — CID 145422756

About benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(pyrido[2,3-b]pyrazine-7-carbonylamino)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate

benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(pyrido[2,3-b]pyrazine-7-carbonylamino)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate (PubChem CID 145422756) has the molecular formula C42H53N11O8 and a molecular weight of 839.95 g/mol. Its IUPAC name is benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(pyrido[2,3-b]pyrazine-7-carbonylamino)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(pyrido[2,3-b]pyrazine-7-carbonylamino)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate
• PubChem CID: 145422756
• Molecular Formula: C42H53N11O8
• Molecular Weight: 839.95 g/mol
• Exact Mass: 839.41
• IUPAC Name: benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(pyrido[2,3-b]pyrazine-7-carbonylamino)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate
• SMILES: CC(C)(O)c1cnnn1[C@H]1C[C@@H](C(=O)NC(CCCCNC(=O)OCc2ccccc2)C(=O)C(N)=O)N(C(=O)[C@@H](CC2CCCCC2)NC(=O)c2cnc3nccnc3c2)C1
• InChI: InChI=1S/C42H53N11O8/c1-42(2,60)34-23-48-51-53(34)29-21-33(39(57)49-30(35(54)36(43)55)15-9-10-16-46-41(59)61-25-27-13-7-4-8-14-27)52(24-29)40(58)32(19-26-11-5-3-6-12-26)50-38(56)28-20-31-37(47-22-28)45-18-17-44-31/h4,7-8,13-14,17-18,20,22-23,26,29-30,32-33,60H,3,5-6,9-12,15-16,19,21,24-25H2,1-2H3,(H2,43,55)(H,46,59)(H,49,57)(H,50,56)/t29-,30?,32+,33-/m0/s1
• InChIKey: STHLSMMNSGYFIN-JTNAFHJCSA-N
• XLogP: 2.39
• TPSA: 266.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.95
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(pyrido[2,3-b]pyrazine-7-carbonylamino)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate?

The IUPAC name of benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(pyrido[2,3-b]pyrazine-7-carbonylamino)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate (CID 145422756) is benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(pyrido[2,3-b]pyrazine-7-carbonylamino)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate.

What is the SMILES notation for benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(pyrido[2,3-b]pyrazine-7-carbonylamino)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate?

The canonical SMILES for benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(pyrido[2,3-b]pyrazine-7-carbonylamino)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate is CC(C)(O)c1cnnn1[C@H]1C[C@@H](C(=O)NC(CCCCNC(=O)OCc2ccccc2)C(=O)C(N)=O)N(C(=O)[C@@H](CC2CCCCC2)NC(=O)c2cnc3nccnc3c2)C1.

What is the InChIKey of benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(pyrido[2,3-b]pyrazine-7-carbonylamino)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate?

The InChIKey is STHLSMMNSGYFIN-JTNAFHJCSA-N. The full InChI is InChI=1S/C42H53N11O8/c1-42(2,60)34-23-48-51-53(34)29-21-33(39(57)49-30(35(54)36(43)55)15-9-10-16-46-41(59)61-25-27-13-7-4-8-14-27)52(24-29)40(58)32(19-26-11-5-3-6-12-26)50-38(56)28-20-31-37(47-22-28)45-18-17-44-31/h4,7-8,13-14,17-18,20,22-23,26,29-30,32-33,60H,3,5-6,9-12,15-16,19,21,24-25H2,1-2H3,(H2,43,55)(H,46,59)(H,49,57)(H,50,56)/t29-,30?,32+,33-/m0/s1.

What are the key properties of benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(pyrido[2,3-b]pyrazine-7-carbonylamino)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate?

benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(pyrido[2,3-b]pyrazine-7-carbonylamino)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate has a molecular weight of 839.95 g/mol, XLogP of 2.39, 18 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(pyrido[2,3-b]pyrazine-7-carbonylamino)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate is sourced from PubChem (CID 145422756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).