benzyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-phenyl-3-(4-piperidin-1-ylanilino)propan-2-yl]amino]pentan-2-yl]carbamate

C34H44N4O3 — CID 10437715

IUPACbenzyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-phenyl-3-(4-piperidin-1-ylanilino)propan-2-yl]amino]pentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CNc1ccc(N2CCCCC2)cc1)Cc1ccccc1
InChIInChI=1S/C34H44N4O3/c1-26(2)22-32(37-34(40)41-25-28-14-8-4-9-15-28)33(39)36-30(23-27-12-6-3-7-13-27)24-35-29-16-18-31(19-17-29)38-20-10-5-11-21-38/h3-4,6-9,12-19,26,30,32,35H,5,10-11,20-25H2,1-2H3,(H,36,39)(H,37,40)/t30-,32-/m0/s1
InChIKeyFSRHVGXBAZIREQ-CDZUIXILSA-N
MW556.75 g/mol
LogP6.16
Rot. Bonds13

About benzyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-phenyl-3-(4-piperidin-1-ylanilino)propan-2-yl]amino]pentan-2-yl]carbamate

benzyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-phenyl-3-(4-piperidin-1-ylanilino)propan-2-yl]amino]pentan-2-yl]carbamate (PubChem CID 10437715) has the molecular formula C34H44N4O3 and a molecular weight of 556.75 g/mol. Its IUPAC name is benzyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-phenyl-3-(4-piperidin-1-ylanilino)propan-2-yl]amino]pentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-phenyl-3-(4-piperidin-1-ylanilino)propan-2-yl]amino]pentan-2-yl]carbamate
PubChem CID10437715
Molecular FormulaC34H44N4O3
Molecular Weight556.75 g/mol
Exact Mass556.34
IUPAC Namebenzyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-phenyl-3-(4-piperidin-1-ylanilino)propan-2-yl]amino]pentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CNc1ccc(N2CCCCC2)cc1)Cc1ccccc1
InChIInChI=1S/C34H44N4O3/c1-26(2)22-32(37-34(40)41-25-28-14-8-4-9-15-28)33(39)36-30(23-27-12-6-3-7-13-27)24-35-29-16-18-31(19-17-29)38-20-10-5-11-21-38/h3-4,6-9,12-19,26,30,32,35H,5,10-11,20-25H2,1-2H3,(H,36,39)(H,37,40)/t30-,32-/m0/s1
InChIKeyFSRHVGXBAZIREQ-CDZUIXILSA-N
XLogP6.16
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.75
LogP ≤ 56.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

aza-peptide Michael acceptor, 5l
CID 24825283
(2R,3R,4S)-N-(2-(Phenylamino)-4-((N-((benzyloxy)carbonyl)valyl)amino)-3-hydroxy-5-phenylpentanoyl)valine benzylamide
CID 460199
aza-peptide Michael acceptor, 5h
CID 24825280
benzyl N-[(1S)-1-{[(2S)-1-[(2E)-N-(carbamoylmethyl)-4-oxo-4-(1,2,3,4-tetrahydroquinolin-1-yl)but-2-enehydrazido]-1-oxopropan-2-yl]carbamoyl}ethyl]carbamate
CID 24825294
((R)-2-(4-Hydroxy-phenyl)-1-{3-phenyl-1-[(4-piperidin-1-yl-phenylamino)-methyl]-propylcarbamoyl}-ethyl)-carbamic acid benzyl ester
CID 44382186
((R)-2-Phenyl-1-{3-phenyl-1-[(4-piperidin-1-yl-phenylamino)-methyl]-propylcarbamoyl}-ethyl)-carbamic acid benzyl ester
CID 44382187
((R)-2-Methyl-1-{3-phenyl-1-[(4-piperidin-1-yl-phenylamino)-methyl]-propylcarbamoyl}-propyl)-carbamic acid benzyl ester
CID 44382238
benzyl N-[(2R)-3-(3H-indol-3-yl)-1-oxo-1-[[(2S)-4-phenyl-1-(4-piperidin-1-ylanilino)butan-2-yl]amino]propan-2-yl]carbamate
CID 44382950
Benzyl 2-[(3-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 3431168
(S)-benzyl 8-(hydroxyamino)-1,8-dioxo-1-(phenylamino)octan-2-ylcarbamate
CID 9931544
benzyl (2S)-2-[[4-[(E)-2-[4-[[(2S)-1-benzyloxycarbonylpiperidine-2-carbonyl]amino]phenyl]vinyl]phenyl]carbamoyl]piperidine-1-carboxylate
CID 15978897
benzyl (2S)-2-[[4-[(E)-2-[4-[[(2S)-1-benzyloxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]vinyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 15980715

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-phenyl-3-(4-piperidin-1-ylanilino)propan-2-yl]amino]pentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-phenyl-3-(4-piperidin-1-ylanilino)propan-2-yl]amino]pentan-2-yl]carbamate (CID 10437715) is benzyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-phenyl-3-(4-piperidin-1-ylanilino)propan-2-yl]amino]pentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-phenyl-3-(4-piperidin-1-ylanilino)propan-2-yl]amino]pentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-phenyl-3-(4-piperidin-1-ylanilino)propan-2-yl]amino]pentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CNc1ccc(N2CCCCC2)cc1)Cc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-phenyl-3-(4-piperidin-1-ylanilino)propan-2-yl]amino]pentan-2-yl]carbamate?
The InChIKey is FSRHVGXBAZIREQ-CDZUIXILSA-N. The full InChI is InChI=1S/C34H44N4O3/c1-26(2)22-32(37-34(40)41-25-28-14-8-4-9-15-28)33(39)36-30(23-27-12-6-3-7-13-27)24-35-29-16-18-31(19-17-29)38-20-10-5-11-21-38/h3-4,6-9,12-19,26,30,32,35H,5,10-11,20-25H2,1-2H3,(H,36,39)(H,37,40)/t30-,32-/m0/s1.
What are the key properties of benzyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-phenyl-3-(4-piperidin-1-ylanilino)propan-2-yl]amino]pentan-2-yl]carbamate?
benzyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-phenyl-3-(4-piperidin-1-ylanilino)propan-2-yl]amino]pentan-2-yl]carbamate has a molecular weight of 556.75 g/mol, XLogP of 6.16, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-phenyl-3-(4-piperidin-1-ylanilino)propan-2-yl]amino]pentan-2-yl]carbamate is sourced from PubChem (CID 10437715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).