benzyl N-[(2S)-4-methyl-1-[[(3S)-1-[(2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methylamino]-1-oxopentan-2-yl]carbamate

C33H44N4O5 — CID 90675600

IUPACbenzyl N-[(2S)-4-methyl-1-[[(3S)-1-[(2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methylamino]-1-oxopentan-2-yl]carbamate
SMILESCc1ccc(CN2C(=O)CC[C@H]2C(=O)N2CCC[C@@H](CNC(=O)[C@H](CC(C)C)NC(=O)OCc3ccccc3)C2)cc1
InChIInChI=1S/C33H44N4O5/c1-23(2)18-28(35-33(41)42-22-26-8-5-4-6-9-26)31(39)34-19-27-10-7-17-36(20-27)32(40)29-15-16-30(38)37(29)21-25-13-11-24(3)12-14-25/h4-6,8-9,11-14,23,27-29H,7,10,15-22H2,1-3H3,(H,34,39)(H,35,41)/t27-,28-,29-/m0/s1
InChIKeyGJBJESYVPIHRIU-AWCRTANDSA-N
MW576.74 g/mol
LogP4.18
Rot. Bonds11

About benzyl N-[(2S)-4-methyl-1-[[(3S)-1-[(2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methylamino]-1-oxopentan-2-yl]carbamate

benzyl N-[(2S)-4-methyl-1-[[(3S)-1-[(2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methylamino]-1-oxopentan-2-yl]carbamate (PubChem CID 90675600) has the molecular formula C33H44N4O5 and a molecular weight of 576.74 g/mol. Its IUPAC name is benzyl N-[(2S)-4-methyl-1-[[(3S)-1-[(2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methylamino]-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-4-methyl-1-[[(3S)-1-[(2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methylamino]-1-oxopentan-2-yl]carbamate
PubChem CID90675600
Molecular FormulaC33H44N4O5
Molecular Weight576.74 g/mol
Exact Mass576.33
IUPAC Namebenzyl N-[(2S)-4-methyl-1-[[(3S)-1-[(2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methylamino]-1-oxopentan-2-yl]carbamate
SMILESCc1ccc(CN2C(=O)CC[C@H]2C(=O)N2CCC[C@@H](CNC(=O)[C@H](CC(C)C)NC(=O)OCc3ccccc3)C2)cc1
InChIInChI=1S/C33H44N4O5/c1-23(2)18-28(35-33(41)42-22-26-8-5-4-6-9-26)31(39)34-19-27-10-7-17-36(20-27)32(40)29-15-16-30(38)37(29)21-25-13-11-24(3)12-14-25/h4-6,8-9,11-14,23,27-29H,7,10,15-22H2,1-3H3,(H,34,39)(H,35,41)/t27-,28-,29-/m0/s1
InChIKeyGJBJESYVPIHRIU-AWCRTANDSA-N
XLogP4.18
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.74
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze benzyl N-[(2S)-4-methyl-1-[[(3S)-1-[(2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methylamino]-1-oxopentan-2-yl]carbamate with MolForge

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Related Compounds

propan-2-yl 3-(phenylmethoxycarbonylaminomethyl)piperidine-1-carboxylate
CID 143244812
tert-butyl N-[[1-[(2S)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate
CID 90675576
methyl N-[(2R)-4-methyl-1-[(3S)-3-[(4-methylphenyl)methyl]piperidin-1-yl]-1-oxopentan-2-yl]carbamate
CID 52805498
3-(phenylmethoxycarbonylaminomethyl)piperidine-1-carboxylic acid
CID 22350247
5-(azepane-1-carbonyl)-1-benzylpyrrolidin-2-one
CID 110387635
tert-butyl N-[[(3S)-1-[(2S)-1-[(3-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate
CID 90675587
(3R)-1-[(2R)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-3-carboxylic acid
CID 124697321
2-methylpropyl 4-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]azepane-1-carboxylate
CID 69476990
benzyl N-[[1-[(2S)-2-amino-3-methylbutanoyl]piperidin-3-yl]methyl]carbamate
CID 66566800
benzyl N-[(2R)-1-[(3R)-3-(methanesulfonamidomethyl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 51727543
benzyl N-[(2S)-1-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 97082585
benzyl N-[(2S)-1-[3-(hydroxymethyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 71889018

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-4-methyl-1-[[(3S)-1-[(2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methylamino]-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-4-methyl-1-[[(3S)-1-[(2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methylamino]-1-oxopentan-2-yl]carbamate (CID 90675600) is benzyl N-[(2S)-4-methyl-1-[[(3S)-1-[(2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methylamino]-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-4-methyl-1-[[(3S)-1-[(2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methylamino]-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-4-methyl-1-[[(3S)-1-[(2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methylamino]-1-oxopentan-2-yl]carbamate is Cc1ccc(CN2C(=O)CC[C@H]2C(=O)N2CCC[C@@H](CNC(=O)[C@H](CC(C)C)NC(=O)OCc3ccccc3)C2)cc1.
What is the InChIKey of benzyl N-[(2S)-4-methyl-1-[[(3S)-1-[(2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methylamino]-1-oxopentan-2-yl]carbamate?
The InChIKey is GJBJESYVPIHRIU-AWCRTANDSA-N. The full InChI is InChI=1S/C33H44N4O5/c1-23(2)18-28(35-33(41)42-22-26-8-5-4-6-9-26)31(39)34-19-27-10-7-17-36(20-27)32(40)29-15-16-30(38)37(29)21-25-13-11-24(3)12-14-25/h4-6,8-9,11-14,23,27-29H,7,10,15-22H2,1-3H3,(H,34,39)(H,35,41)/t27-,28-,29-/m0/s1.
What are the key properties of benzyl N-[(2S)-4-methyl-1-[[(3S)-1-[(2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methylamino]-1-oxopentan-2-yl]carbamate?
benzyl N-[(2S)-4-methyl-1-[[(3S)-1-[(2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methylamino]-1-oxopentan-2-yl]carbamate has a molecular weight of 576.74 g/mol, XLogP of 4.18, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-4-methyl-1-[[(3S)-1-[(2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methylamino]-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 90675600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).