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

C48H59N7O6 — CID 162669923

IUPACbenzyl N-[(3R)-1-[[(1R)-2-[(2S)-2-[5-[4-[4-[(4-methoxycyclohexanecarbonyl)amino]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]carbamate
SMILESCOC1CCC(C(=O)NC2CCC(c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)N5CC[C@@H](NC(=O)OCc6ccccc6)C5)c5ccccc5)[nH]4)cc3)CC2)CC1
InChIInChI=1S/C48H59N7O6/c1-60-40-24-20-37(21-25-40)45(56)50-38-22-18-34(19-23-38)33-14-16-35(17-15-33)41-29-49-44(52-41)42-13-8-27-55(42)46(57)43(36-11-6-3-7-12-36)53-47(58)54-28-26-39(30-54)51-48(59)61-31-32-9-4-2-5-10-32/h2-7,9-12,14-17,29,34,37-40,42-43H,8,13,18-28,30-31H2,1H3,(H,49,52)(H,50,56)(H,51,59)(H,53,58)/t34?,37?,38?,39-,40?,42+,43-/m1/s1
InChIKeyKTQRBRSXPGBOEC-OJXUETRLSA-N
MW830.04 g/mol
LogP7.54
Rot. Bonds12

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

benzyl N-[(3R)-1-[[(1R)-2-[(2S)-2-[5-[4-[4-[(4-methoxycyclohexanecarbonyl)amino]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]carbamate (PubChem CID 162669923) has the molecular formula C48H59N7O6 and a molecular weight of 830.04 g/mol. Its IUPAC name is benzyl N-[(3R)-1-[[(1R)-2-[(2S)-2-[5-[4-[4-[(4-methoxycyclohexanecarbonyl)amino]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(3R)-1-[[(1R)-2-[(2S)-2-[5-[4-[4-[(4-methoxycyclohexanecarbonyl)amino]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]carbamate
PubChem CID162669923
Molecular FormulaC48H59N7O6
Molecular Weight830.04 g/mol
Exact Mass829.45
IUPAC Namebenzyl N-[(3R)-1-[[(1R)-2-[(2S)-2-[5-[4-[4-[(4-methoxycyclohexanecarbonyl)amino]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]carbamate
SMILESCOC1CCC(C(=O)NC2CCC(c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)N5CC[C@@H](NC(=O)OCc6ccccc6)C5)c5ccccc5)[nH]4)cc3)CC2)CC1
InChIInChI=1S/C48H59N7O6/c1-60-40-24-20-37(21-25-40)45(56)50-38-22-18-34(19-23-38)33-14-16-35(17-15-33)41-29-49-44(52-41)42-13-8-27-55(42)46(57)43(36-11-6-3-7-12-36)53-47(58)54-28-26-39(30-54)51-48(59)61-31-32-9-4-2-5-10-32/h2-7,9-12,14-17,29,34,37-40,42-43H,8,13,18-28,30-31H2,1H3,(H,49,52)(H,50,56)(H,51,59)(H,53,58)/t34?,37?,38?,39-,40?,42+,43-/m1/s1
InChIKeyKTQRBRSXPGBOEC-OJXUETRLSA-N
XLogP7.54
TPSA157.99 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.04
LogP ≤ 57.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3R)-1-[[(1R)-2-[(2S)-2-[5-[4-[4-[(4-methoxycyclohexanecarbonyl)amino]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of benzyl N-[(3R)-1-[[(1R)-2-[(2S)-2-[5-[4-[4-[(4-methoxycyclohexanecarbonyl)amino]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]carbamate (CID 162669923) is benzyl N-[(3R)-1-[[(1R)-2-[(2S)-2-[5-[4-[4-[(4-methoxycyclohexanecarbonyl)amino]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for benzyl N-[(3R)-1-[[(1R)-2-[(2S)-2-[5-[4-[4-[(4-methoxycyclohexanecarbonyl)amino]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for benzyl N-[(3R)-1-[[(1R)-2-[(2S)-2-[5-[4-[4-[(4-methoxycyclohexanecarbonyl)amino]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]carbamate is COC1CCC(C(=O)NC2CCC(c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)N5CC[C@@H](NC(=O)OCc6ccccc6)C5)c5ccccc5)[nH]4)cc3)CC2)CC1.
What is the InChIKey of benzyl N-[(3R)-1-[[(1R)-2-[(2S)-2-[5-[4-[4-[(4-methoxycyclohexanecarbonyl)amino]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]carbamate?
The InChIKey is KTQRBRSXPGBOEC-OJXUETRLSA-N. The full InChI is InChI=1S/C48H59N7O6/c1-60-40-24-20-37(21-25-40)45(56)50-38-22-18-34(19-23-38)33-14-16-35(17-15-33)41-29-49-44(52-41)42-13-8-27-55(42)46(57)43(36-11-6-3-7-12-36)53-47(58)54-28-26-39(30-54)51-48(59)61-31-32-9-4-2-5-10-32/h2-7,9-12,14-17,29,34,37-40,42-43H,8,13,18-28,30-31H2,1H3,(H,49,52)(H,50,56)(H,51,59)(H,53,58)/t34?,37?,38?,39-,40?,42+,43-/m1/s1.
What are the key properties of benzyl N-[(3R)-1-[[(1R)-2-[(2S)-2-[5-[4-[4-[(4-methoxycyclohexanecarbonyl)amino]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]carbamate?
benzyl N-[(3R)-1-[[(1R)-2-[(2S)-2-[5-[4-[4-[(4-methoxycyclohexanecarbonyl)amino]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]carbamate has a molecular weight of 830.04 g/mol, XLogP of 7.54, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3R)-1-[[(1R)-2-[(2S)-2-[5-[4-[4-[(4-methoxycyclohexanecarbonyl)amino]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 162669923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).