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

C42H53N9O8 — CID 145422586

IUPACbenzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-2-[(2-cyanobenzoyl)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)c2ccccc2C#N)C1
InChIInChI=1S/C42H53N9O8/c1-42(2,58)35-24-46-49-51(35)30-22-34(39(55)47-32(36(52)37(44)53)19-11-12-20-45-41(57)59-26-28-15-7-4-8-16-28)50(25-30)40(56)33(21-27-13-5-3-6-14-27)48-38(54)31-18-10-9-17-29(31)23-43/h4,7-10,15-18,24,27,30,32-34,58H,3,5-6,11-14,19-22,25-26H2,1-2H3,(H2,44,53)(H,45,57)(H,47,55)(H,48,54)/t30-,32?,33+,34-/m0/s1
InChIKeyRVCJQIKTWHMMOL-QKEZBGFESA-N
MW811.94 g/mol
LogP2.92
Rot. Bonds18

About benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-2-[(2-cyanobenzoyl)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-[(2-cyanobenzoyl)amino]-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate (PubChem CID 145422586) has the molecular formula C42H53N9O8 and a molecular weight of 811.94 g/mol. Its IUPAC name is benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-2-[(2-cyanobenzoyl)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-[(2-cyanobenzoyl)amino]-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate
PubChem CID145422586
Molecular FormulaC42H53N9O8
Molecular Weight811.94 g/mol
Exact Mass811.40
IUPAC Namebenzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-2-[(2-cyanobenzoyl)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)c2ccccc2C#N)C1
InChIInChI=1S/C42H53N9O8/c1-42(2,58)35-24-46-49-51(35)30-22-34(39(55)47-32(36(52)37(44)53)19-11-12-20-45-41(57)59-26-28-15-7-4-8-16-28)50(25-30)40(56)33(21-27-13-5-3-6-14-27)48-38(54)31-18-10-9-17-29(31)23-43/h4,7-10,15-18,24,27,30,32-34,58H,3,5-6,11-14,19-22,25-26H2,1-2H3,(H2,44,53)(H,45,57)(H,47,55)(H,48,54)/t30-,32?,33+,34-/m0/s1
InChIKeyRVCJQIKTWHMMOL-QKEZBGFESA-N
XLogP2.92
TPSA251.73 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.94
LogP ≤ 52.92
H-Bond Donors ≤ 55
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-[(2-cyanobenzoyl)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-[(2-cyanobenzoyl)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-[(2-cyanobenzoyl)amino]-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate (CID 145422586) is benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-2-[(2-cyanobenzoyl)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-[(2-cyanobenzoyl)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-[(2-cyanobenzoyl)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)c2ccccc2C#N)C1.
What is the InChIKey of benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-2-[(2-cyanobenzoyl)amino]-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate?
The InChIKey is RVCJQIKTWHMMOL-QKEZBGFESA-N. The full InChI is InChI=1S/C42H53N9O8/c1-42(2,58)35-24-46-49-51(35)30-22-34(39(55)47-32(36(52)37(44)53)19-11-12-20-45-41(57)59-26-28-15-7-4-8-16-28)50(25-30)40(56)33(21-27-13-5-3-6-14-27)48-38(54)31-18-10-9-17-29(31)23-43/h4,7-10,15-18,24,27,30,32-34,58H,3,5-6,11-14,19-22,25-26H2,1-2H3,(H2,44,53)(H,45,57)(H,47,55)(H,48,54)/t30-,32?,33+,34-/m0/s1.
What are the key properties of benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-2-[(2-cyanobenzoyl)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-[(2-cyanobenzoyl)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 811.94 g/mol, XLogP of 2.92, 18 rotatable bonds, 5 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-[(2-cyanobenzoyl)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 145422586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).