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

C47H58N8O6 — CID 162670202

IUPACbenzyl N-[(3R)-1-[[(1R)-2-[(2S)-2-[5-[4-[4-[(4-methoxypiperidine-1-carbonyl)amino]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]carbamate
SMILESCOC1CCN(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/C47H58N8O6/c1-60-39-23-27-53(28-24-39)45(57)49-37-20-18-34(19-21-37)33-14-16-35(17-15-33)40-29-48-43(51-40)41-13-8-25-55(41)44(56)42(36-11-6-3-7-12-36)52-46(58)54-26-22-38(30-54)50-47(59)61-31-32-9-4-2-5-10-32/h2-7,9-12,14-17,29,34,37-39,41-42H,8,13,18-28,30-31H2,1H3,(H,48,51)(H,49,57)(H,50,59)(H,52,58)/t34?,37?,38-,41+,42-/m1/s1
InChIKeyXICVZIZAXPSQGB-FSUIKOSZSA-N
MW831.03 g/mol
LogP7.04
Rot. Bonds11

About benzyl N-[(3R)-1-[[(1R)-2-[(2S)-2-[5-[4-[4-[(4-methoxypiperidine-1-carbonyl)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-methoxypiperidine-1-carbonyl)amino]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]carbamate (PubChem CID 162670202) has the molecular formula C47H58N8O6 and a molecular weight of 831.03 g/mol. Its IUPAC name is benzyl N-[(3R)-1-[[(1R)-2-[(2S)-2-[5-[4-[4-[(4-methoxypiperidine-1-carbonyl)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-methoxypiperidine-1-carbonyl)amino]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]carbamate
PubChem CID162670202
Molecular FormulaC47H58N8O6
Molecular Weight831.03 g/mol
Exact Mass830.45
IUPAC Namebenzyl N-[(3R)-1-[[(1R)-2-[(2S)-2-[5-[4-[4-[(4-methoxypiperidine-1-carbonyl)amino]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]carbamate
SMILESCOC1CCN(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/C47H58N8O6/c1-60-39-23-27-53(28-24-39)45(57)49-37-20-18-34(19-21-37)33-14-16-35(17-15-33)40-29-48-43(51-40)41-13-8-25-55(41)44(56)42(36-11-6-3-7-12-36)52-46(58)54-26-22-38(30-54)50-47(59)61-31-32-9-4-2-5-10-32/h2-7,9-12,14-17,29,34,37-39,41-42H,8,13,18-28,30-31H2,1H3,(H,48,51)(H,49,57)(H,50,59)(H,52,58)/t34?,37?,38-,41+,42-/m1/s1
InChIKeyXICVZIZAXPSQGB-FSUIKOSZSA-N
XLogP7.04
TPSA161.23 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.03
LogP ≤ 57.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze benzyl N-[(3R)-1-[[(1R)-2-[(2S)-2-[5-[4-[4-[(4-methoxypiperidine-1-carbonyl)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-methoxypiperidine-1-carbonyl)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-methoxypiperidine-1-carbonyl)amino]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]carbamate (CID 162670202) is benzyl N-[(3R)-1-[[(1R)-2-[(2S)-2-[5-[4-[4-[(4-methoxypiperidine-1-carbonyl)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-methoxypiperidine-1-carbonyl)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-methoxypiperidine-1-carbonyl)amino]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]carbamate is COC1CCN(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-methoxypiperidine-1-carbonyl)amino]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]carbamate?
The InChIKey is XICVZIZAXPSQGB-FSUIKOSZSA-N. The full InChI is InChI=1S/C47H58N8O6/c1-60-39-23-27-53(28-24-39)45(57)49-37-20-18-34(19-21-37)33-14-16-35(17-15-33)40-29-48-43(51-40)41-13-8-25-55(41)44(56)42(36-11-6-3-7-12-36)52-46(58)54-26-22-38(30-54)50-47(59)61-31-32-9-4-2-5-10-32/h2-7,9-12,14-17,29,34,37-39,41-42H,8,13,18-28,30-31H2,1H3,(H,48,51)(H,49,57)(H,50,59)(H,52,58)/t34?,37?,38-,41+,42-/m1/s1.
What are the key properties of benzyl N-[(3R)-1-[[(1R)-2-[(2S)-2-[5-[4-[4-[(4-methoxypiperidine-1-carbonyl)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-methoxypiperidine-1-carbonyl)amino]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]carbamate has a molecular weight of 831.03 g/mol, XLogP of 7.04, 11 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-methoxypiperidine-1-carbonyl)amino]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 162670202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).