benzyl N-[3-[[(1R)-2-[(2S)-2-[5-[4-[4-(butanoylamino)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamoyl]phenyl]carbamate

C46H44N6O5 — CID 156010882

IUPACbenzyl N-[3-[[(1R)-2-[(2S)-2-[5-[4-[4-(butanoylamino)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamoyl]phenyl]carbamate
SMILESCCCC(=O)NC1=CC=C(C=C1)C2=CC=C(C=C2)C3=CN=C(N3)[C@@H]4CCCN4C(=O)[C@@H](C5=CC=CC=C5)NC(=O)C6=CC(=CC=C6)NC(=O)OCC7=CC=CC=C7
InChIInChI=1S/C46H44N6O5/c1-2-11-41(53)48-37-25-23-33(24-26-37)32-19-21-34(22-20-32)39-29-47-43(50-39)40-18-10-27-52(40)45(55)42(35-14-7-4-8-15-35)51-44(54)36-16-9-17-38(28-36)49-46(56)57-30-31-12-5-3-6-13-31/h3-9,12-17,19-26,28-29,40,42H,2,10-11,18,27,30H2,1H3,(H,47,50)(H,48,53)(H,49,56)(H,51,54)/t40-,42+/m0/s1
InChIKeyTXYDASDSSQCXAM-DUAROTRBSA-N
MW760.90 g/mol
LogP7.00
Rot. Bonds14

About benzyl N-[3-[[(1R)-2-[(2S)-2-[5-[4-[4-(butanoylamino)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamoyl]phenyl]carbamate

benzyl N-[3-[[(1R)-2-[(2S)-2-[5-[4-[4-(butanoylamino)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamoyl]phenyl]carbamate (PubChem CID 156010882) has the molecular formula C46H44N6O5 and a molecular weight of 760.90 g/mol. Its IUPAC name is benzyl N-[3-[[(1R)-2-[(2S)-2-[5-[4-[4-(butanoylamino)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamoyl]phenyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-[[(1R)-2-[(2S)-2-[5-[4-[4-(butanoylamino)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamoyl]phenyl]carbamate
PubChem CID156010882
Molecular FormulaC46H44N6O5
Molecular Weight760.90 g/mol
Exact Mass760.34
IUPAC Namebenzyl N-[3-[[(1R)-2-[(2S)-2-[5-[4-[4-(butanoylamino)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamoyl]phenyl]carbamate
SMILESCCCC(=O)NC1=CC=C(C=C1)C2=CC=C(C=C2)C3=CN=C(N3)[C@@H]4CCCN4C(=O)[C@@H](C5=CC=CC=C5)NC(=O)C6=CC(=CC=C6)NC(=O)OCC7=CC=CC=C7
InChIInChI=1S/C46H44N6O5/c1-2-11-41(53)48-37-25-23-33(24-26-37)32-19-21-34(22-20-32)39-29-47-43(50-39)40-18-10-27-52(40)45(55)42(35-14-7-4-8-15-35)51-44(54)36-16-9-17-38(28-36)49-46(56)57-30-31-12-5-3-6-13-31/h3-9,12-17,19-26,28-29,40,42H,2,10-11,18,27,30H2,1H3,(H,47,50)(H,48,53)(H,49,56)(H,51,54)/t40-,42+/m0/s1
InChIKeyTXYDASDSSQCXAM-DUAROTRBSA-N
XLogP7.00
TPSA146.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms57
Complexity1300

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.90
LogP ≤ 57.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze benzyl N-[3-[[(1R)-2-[(2S)-2-[5-[4-[4-(butanoylamino)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamoyl]phenyl]carbamate with MolForge

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Related Compounds

benzyl (2R)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenyl-acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4,8-dioxa-1-azaspiro[4.5]decane-1-carboxylate
CID 46214246
benzyl 3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-8-oxa-4-azaspiro[4.5]decane-4-carboxylate
CID 76336217
benzyl N-[4-[[(1R)-2-[(2S)-2-[5-[4-[4-[(4-methoxycyclohexanecarbonyl)amino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]amino]-4-oxobutyl]carbamate
CID 156010002
benzyl N-[(3S)-1-[[(1R)-2-[(2S)-2-[5-[4-[4-(butanoylamino)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]carbamate
CID 156011841
benzyl N-[4-[[(1R)-2-[(2S)-2-[5-[4-[4-[(4-methoxypiperidine-1-carbonyl)amino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]amino]-4-oxobutyl]carbamate
CID 156012762
methyl N-[(3R)-1-[[(1R)-2-[(2S)-2-[5-[4-[4-(butanoylamino)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]carbamate
CID 156015381
benzyl N-[4-[[(1R)-2-[(2S)-2-[5-[4-[4-(butanoylamino)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]amino]-4-oxobutyl]carbamate
CID 156015476
benzyl N-[4-[[(1R)-2-[(2S)-2-[5-[4-(4-benzamidophenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]amino]-4-oxobutyl]carbamate
CID 156018062
benzyl N-[(3R)-1-[[(1R)-2-[(2S)-2-[5-[4-[4-(butanoylamino)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamoyl]piperidin-3-yl]carbamate
CID 156018344
benzyl N-[4-[[(1R)-2-[(2S)-2-[5-[4-[4-[[4-(methoxymethyl)benzoyl]amino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]amino]-4-oxobutyl]carbamate
CID 156019700
methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-(butanoylamino)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 156019915
benzyl N-[(3R)-1-[[(1R)-2-[(2S)-2-[5-[4-[4-[(4-methoxypiperidine-1-carbonyl)amino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]carbamate
CID 156020480

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[[(1R)-2-[(2S)-2-[5-[4-[4-(butanoylamino)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamoyl]phenyl]carbamate?
The IUPAC name of benzyl N-[3-[[(1R)-2-[(2S)-2-[5-[4-[4-(butanoylamino)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamoyl]phenyl]carbamate (CID 156010882) is benzyl N-[3-[[(1R)-2-[(2S)-2-[5-[4-[4-(butanoylamino)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamoyl]phenyl]carbamate.
What is the SMILES notation for benzyl N-[3-[[(1R)-2-[(2S)-2-[5-[4-[4-(butanoylamino)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamoyl]phenyl]carbamate?
The canonical SMILES for benzyl N-[3-[[(1R)-2-[(2S)-2-[5-[4-[4-(butanoylamino)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamoyl]phenyl]carbamate is CCCC(=O)NC1=CC=C(C=C1)C2=CC=C(C=C2)C3=CN=C(N3)[C@@H]4CCCN4C(=O)[C@@H](C5=CC=CC=C5)NC(=O)C6=CC(=CC=C6)NC(=O)OCC7=CC=CC=C7.
What is the InChIKey of benzyl N-[3-[[(1R)-2-[(2S)-2-[5-[4-[4-(butanoylamino)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamoyl]phenyl]carbamate?
The InChIKey is TXYDASDSSQCXAM-DUAROTRBSA-N. The full InChI is InChI=1S/C46H44N6O5/c1-2-11-41(53)48-37-25-23-33(24-26-37)32-19-21-34(22-20-32)39-29-47-43(50-39)40-18-10-27-52(40)45(55)42(35-14-7-4-8-15-35)51-44(54)36-16-9-17-38(28-36)49-46(56)57-30-31-12-5-3-6-13-31/h3-9,12-17,19-26,28-29,40,42H,2,10-11,18,27,30H2,1H3,(H,47,50)(H,48,53)(H,49,56)(H,51,54)/t40-,42+/m0/s1.
What are the key properties of benzyl N-[3-[[(1R)-2-[(2S)-2-[5-[4-[4-(butanoylamino)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamoyl]phenyl]carbamate?
benzyl N-[3-[[(1R)-2-[(2S)-2-[5-[4-[4-(butanoylamino)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamoyl]phenyl]carbamate has a molecular weight of 760.90 g/mol, XLogP of 7.00, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[[(1R)-2-[(2S)-2-[5-[4-[4-(butanoylamino)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamoyl]phenyl]carbamate is sourced from PubChem (CID 156010882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).