benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(pyrido[2,3-b]pyrazine-8-carbonylamino)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate

C42H53N11O8 — CID 145422712

IUPACbenzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(pyrido[2,3-b]pyrazine-8-carbonylamino)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate
SMILESCC(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)c2ccnc3nccnc23)C1
InChIInChI=1S/C42H53N11O8/c1-42(2,60)33-23-48-51-53(33)28-22-32(39(57)49-30(35(54)36(43)55)15-9-10-17-47-41(59)61-25-27-13-7-4-8-14-27)52(24-28)40(58)31(21-26-11-5-3-6-12-26)50-38(56)29-16-18-45-37-34(29)44-19-20-46-37/h4,7-8,13-14,16,18-20,23,26,28,30-32,60H,3,5-6,9-12,15,17,21-22,24-25H2,1-2H3,(H2,43,55)(H,47,59)(H,49,57)(H,50,56)/t28-,30?,31+,32-/m0/s1
InChIKeyZLJZCLQSWIFWLU-QWZXQQNFSA-N
MW839.95 g/mol
LogP2.39
Rot. Bonds18

About benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(pyrido[2,3-b]pyrazine-8-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-8-carbonylamino)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate (PubChem CID 145422712) 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-8-carbonylamino)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(pyrido[2,3-b]pyrazine-8-carbonylamino)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate
PubChem CID145422712
Molecular FormulaC42H53N11O8
Molecular Weight839.95 g/mol
Exact Mass839.41
IUPAC Namebenzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(pyrido[2,3-b]pyrazine-8-carbonylamino)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate
SMILESCC(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)c2ccnc3nccnc23)C1
InChIInChI=1S/C42H53N11O8/c1-42(2,60)33-23-48-51-53(33)28-22-32(39(57)49-30(35(54)36(43)55)15-9-10-17-47-41(59)61-25-27-13-7-4-8-14-27)52(24-28)40(58)31(21-26-11-5-3-6-12-26)50-38(56)29-16-18-45-37-34(29)44-19-20-46-37/h4,7-8,13-14,16,18-20,23,26,28,30-32,60H,3,5-6,9-12,15,17,21-22,24-25H2,1-2H3,(H2,43,55)(H,47,59)(H,49,57)(H,50,56)/t28-,30?,31+,32-/m0/s1
InChIKeyZLJZCLQSWIFWLU-QWZXQQNFSA-N
XLogP2.39
TPSA266.61 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.95
LogP ≤ 52.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(pyrido[2,3-b]pyrazine-8-carbonylamino)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate with MolForge

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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-8-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-8-carbonylamino)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate (CID 145422712) is benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(pyrido[2,3-b]pyrazine-8-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-8-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-8-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)c2ccnc3nccnc23)C1.
What is the InChIKey of benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(pyrido[2,3-b]pyrazine-8-carbonylamino)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate?
The InChIKey is ZLJZCLQSWIFWLU-QWZXQQNFSA-N. The full InChI is InChI=1S/C42H53N11O8/c1-42(2,60)33-23-48-51-53(33)28-22-32(39(57)49-30(35(54)36(43)55)15-9-10-17-47-41(59)61-25-27-13-7-4-8-14-27)52(24-28)40(58)31(21-26-11-5-3-6-12-26)50-38(56)29-16-18-45-37-34(29)44-19-20-46-37/h4,7-8,13-14,16,18-20,23,26,28,30-32,60H,3,5-6,9-12,15,17,21-22,24-25H2,1-2H3,(H2,43,55)(H,47,59)(H,49,57)(H,50,56)/t28-,30?,31+,32-/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-8-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-8-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-8-carbonylamino)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate is sourced from PubChem (CID 145422712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).