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

C42H55N9O9 — CID 145422570

IUPACbenzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-2-[(3-carbamoylbenzoyl)amino]-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)c2cccc(C(N)=O)c2)C1
InChIInChI=1S/C42H55N9O9/c1-42(2,59)34-23-46-49-51(34)30-22-33(39(56)47-31(35(52)37(44)54)18-9-10-19-45-41(58)60-25-27-14-7-4-8-15-27)50(24-30)40(57)32(20-26-12-5-3-6-13-26)48-38(55)29-17-11-16-28(21-29)36(43)53/h4,7-8,11,14-17,21,23,26,30-33,59H,3,5-6,9-10,12-13,18-20,22,24-25H2,1-2H3,(H2,43,53)(H2,44,54)(H,45,58)(H,47,56)(H,48,55)/t30-,31?,32+,33-/m0/s1
InChIKeyONPHPBGMDHBBMF-KZRJWHRGSA-N
MW829.96 g/mol
LogP2.15
Rot. Bonds19

About benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-2-[(3-carbamoylbenzoyl)amino]-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-[(3-carbamoylbenzoyl)amino]-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate (PubChem CID 145422570) has the molecular formula C42H55N9O9 and a molecular weight of 829.96 g/mol. Its IUPAC name is benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-2-[(3-carbamoylbenzoyl)amino]-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-[(3-carbamoylbenzoyl)amino]-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate
PubChem CID145422570
Molecular FormulaC42H55N9O9
Molecular Weight829.96 g/mol
Exact Mass829.41
IUPAC Namebenzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-2-[(3-carbamoylbenzoyl)amino]-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)c2cccc(C(N)=O)c2)C1
InChIInChI=1S/C42H55N9O9/c1-42(2,59)34-23-46-49-51(34)30-22-33(39(56)47-31(35(52)37(44)54)18-9-10-19-45-41(58)60-25-27-14-7-4-8-15-27)50(24-30)40(57)32(20-26-12-5-3-6-13-26)48-38(55)29-17-11-16-28(21-29)36(43)53/h4,7-8,11,14-17,21,23,26,30-33,59H,3,5-6,9-10,12-13,18-20,22,24-25H2,1-2H3,(H2,43,53)(H2,44,54)(H,45,58)(H,47,56)(H,48,55)/t30-,31?,32+,33-/m0/s1
InChIKeyONPHPBGMDHBBMF-KZRJWHRGSA-N
XLogP2.15
TPSA271.03 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500829.96
LogP ≤ 52.15
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-[(3-carbamoylbenzoyl)amino]-3-cyclohexylpropanoyl]-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)-2-[(3-carbamoylbenzoyl)amino]-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-[(3-carbamoylbenzoyl)amino]-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate (CID 145422570) is benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-2-[(3-carbamoylbenzoyl)amino]-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-[(3-carbamoylbenzoyl)amino]-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-[(3-carbamoylbenzoyl)amino]-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)c2cccc(C(N)=O)c2)C1.
What is the InChIKey of benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-2-[(3-carbamoylbenzoyl)amino]-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate?
The InChIKey is ONPHPBGMDHBBMF-KZRJWHRGSA-N. The full InChI is InChI=1S/C42H55N9O9/c1-42(2,59)34-23-46-49-51(34)30-22-33(39(56)47-31(35(52)37(44)54)18-9-10-19-45-41(58)60-25-27-14-7-4-8-15-27)50(24-30)40(57)32(20-26-12-5-3-6-13-26)48-38(55)29-17-11-16-28(21-29)36(43)53/h4,7-8,11,14-17,21,23,26,30-33,59H,3,5-6,9-10,12-13,18-20,22,24-25H2,1-2H3,(H2,43,53)(H2,44,54)(H,45,58)(H,47,56)(H,48,55)/t30-,31?,32+,33-/m0/s1.
What are the key properties of benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-2-[(3-carbamoylbenzoyl)amino]-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-[(3-carbamoylbenzoyl)amino]-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate has a molecular weight of 829.96 g/mol, XLogP of 2.15, 19 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-[(3-carbamoylbenzoyl)amino]-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate is sourced from PubChem (CID 145422570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).