benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-2-(3H-benzimidazole-5-carbonylamino)-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate

C42H54N10O8 — CID 145422710

IUPACbenzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-2-(3H-benzimidazole-5-carbonylamino)-3-cyclohexylpropanoyl]-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)c2ccc3nc[nH]c3c2)C1
InChIInChI=1S/C42H54N10O8/c1-42(2,59)35-22-47-50-52(35)29-21-34(39(56)48-31(36(53)37(43)54)15-9-10-18-44-41(58)60-24-27-13-7-4-8-14-27)51(23-29)40(57)33(19-26-11-5-3-6-12-26)49-38(55)28-16-17-30-32(20-28)46-25-45-30/h4,7-8,13-14,16-17,20,22,25-26,29,31,33-34,59H,3,5-6,9-12,15,18-19,21,23-24H2,1-2H3,(H2,43,54)(H,44,58)(H,45,46)(H,48,56)(H,49,55)/t29-,31?,33+,34-/m0/s1
InChIKeyPACZJTKMPROEDU-SLNZTNMWSA-N
MW826.96 g/mol
LogP2.93
Rot. Bonds18

About benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-2-(3H-benzimidazole-5-carbonylamino)-3-cyclohexylpropanoyl]-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)-2-(3H-benzimidazole-5-carbonylamino)-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate (PubChem CID 145422710) has the molecular formula C42H54N10O8 and a molecular weight of 826.96 g/mol. Its IUPAC name is benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-2-(3H-benzimidazole-5-carbonylamino)-3-cyclohexylpropanoyl]-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)-2-(3H-benzimidazole-5-carbonylamino)-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate
PubChem CID145422710
Molecular FormulaC42H54N10O8
Molecular Weight826.96 g/mol
Exact Mass826.41
IUPAC Namebenzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-2-(3H-benzimidazole-5-carbonylamino)-3-cyclohexylpropanoyl]-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)c2ccc3nc[nH]c3c2)C1
InChIInChI=1S/C42H54N10O8/c1-42(2,59)35-22-47-50-52(35)29-21-34(39(56)48-31(36(53)37(43)54)15-9-10-18-44-41(58)60-24-27-13-7-4-8-14-27)51(23-29)40(57)33(19-26-11-5-3-6-12-26)49-38(55)28-16-17-30-32(20-28)46-25-45-30/h4,7-8,13-14,16-17,20,22,25-26,29,31,33-34,59H,3,5-6,9-12,15,18-19,21,23-24H2,1-2H3,(H2,43,54)(H,44,58)(H,45,46)(H,48,56)(H,49,55)/t29-,31?,33+,34-/m0/s1
InChIKeyPACZJTKMPROEDU-SLNZTNMWSA-N
XLogP2.93
TPSA256.62 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500826.96
LogP ≤ 52.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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)-2-(3H-benzimidazole-5-carbonylamino)-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-2-(3H-benzimidazole-5-carbonylamino)-3-cyclohexylpropanoyl]-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)-2-(3H-benzimidazole-5-carbonylamino)-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate (CID 145422710) is benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-2-(3H-benzimidazole-5-carbonylamino)-3-cyclohexylpropanoyl]-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)-2-(3H-benzimidazole-5-carbonylamino)-3-cyclohexylpropanoyl]-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)-2-(3H-benzimidazole-5-carbonylamino)-3-cyclohexylpropanoyl]-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)c2ccc3nc[nH]c3c2)C1.
What is the InChIKey of benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-2-(3H-benzimidazole-5-carbonylamino)-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate?
The InChIKey is PACZJTKMPROEDU-SLNZTNMWSA-N. The full InChI is InChI=1S/C42H54N10O8/c1-42(2,59)35-22-47-50-52(35)29-21-34(39(56)48-31(36(53)37(43)54)15-9-10-18-44-41(58)60-24-27-13-7-4-8-14-27)51(23-29)40(57)33(19-26-11-5-3-6-12-26)49-38(55)28-16-17-30-32(20-28)46-25-45-30/h4,7-8,13-14,16-17,20,22,25-26,29,31,33-34,59H,3,5-6,9-12,15,18-19,21,23-24H2,1-2H3,(H2,43,54)(H,44,58)(H,45,46)(H,48,56)(H,49,55)/t29-,31?,33+,34-/m0/s1.
What are the key properties of benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-2-(3H-benzimidazole-5-carbonylamino)-3-cyclohexylpropanoyl]-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)-2-(3H-benzimidazole-5-carbonylamino)-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate has a molecular weight of 826.96 g/mol, XLogP of 2.93, 18 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-2-(3H-benzimidazole-5-carbonylamino)-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate is sourced from PubChem (CID 145422710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).