benzyl N-[(2S)-1-[[2-[[(2S)-1-[[(3S)-1-chloro-5-methyl-2-oxohexan-3-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C36H43ClN4O7 — CID 131714621

IUPACbenzyl N-[(2S)-1-[[2-[[(2S)-1-[[(3S)-1-chloro-5-methyl-2-oxohexan-3-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)[C@H](COCc1ccccc1)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)CCl
InChIInChI=1S/C36H43ClN4O7/c1-25(2)18-29(32(42)20-37)40-35(45)31(24-47-22-27-14-8-4-9-15-27)39-33(43)21-38-34(44)30(19-26-12-6-3-7-13-26)41-36(46)48-23-28-16-10-5-11-17-28/h3-17,25,29-31H,18-24H2,1-2H3,(H,38,44)(H,39,43)(H,40,45)(H,41,46)/t29-,30-,31-/m0/s1
InChIKeyBKLHXCYSZJCXPB-CHQNGUEUSA-N
MW679.21 g/mol
LogP3.68
Rot. Bonds19

About benzyl N-[(2S)-1-[[2-[[(2S)-1-[[(3S)-1-chloro-5-methyl-2-oxohexan-3-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

benzyl N-[(2S)-1-[[2-[[(2S)-1-[[(3S)-1-chloro-5-methyl-2-oxohexan-3-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 131714621) has the molecular formula C36H43ClN4O7 and a molecular weight of 679.21 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[2-[[(2S)-1-[[(3S)-1-chloro-5-methyl-2-oxohexan-3-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[2-[[(2S)-1-[[(3S)-1-chloro-5-methyl-2-oxohexan-3-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID131714621
Molecular FormulaC36H43ClN4O7
Molecular Weight679.21 g/mol
Exact Mass678.28
IUPAC Namebenzyl N-[(2S)-1-[[2-[[(2S)-1-[[(3S)-1-chloro-5-methyl-2-oxohexan-3-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)[C@H](COCc1ccccc1)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)CCl
InChIInChI=1S/C36H43ClN4O7/c1-25(2)18-29(32(42)20-37)40-35(45)31(24-47-22-27-14-8-4-9-15-27)39-33(43)21-38-34(44)30(19-26-12-6-3-7-13-26)41-36(46)48-23-28-16-10-5-11-17-28/h3-17,25,29-31H,18-24H2,1-2H3,(H,38,44)(H,39,43)(H,40,45)(H,41,46)/t29-,30-,31-/m0/s1
InChIKeyBKLHXCYSZJCXPB-CHQNGUEUSA-N
XLogP3.68
TPSA151.93 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500679.21
LogP ≤ 53.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze benzyl N-[(2S)-1-[[2-[[(2S)-1-[[(3S)-1-chloro-5-methyl-2-oxohexan-3-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate with MolForge

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Related Compounds

methyl (2S)-4-methyl-2-[[2-[[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]acetyl]amino]pentanoate
CID 96582604
benzyl N-[2-[[(2S)-1-[[(2S)-4-bromo-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamate
CID 11146013
benzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[12-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]dodecylamino]propan-2-yl]amino]-3-phenylpropan-2-yl]carbamate
CID 10843729
benzyl N-[(2S)-1-[[(2S)-1-[[(3S)-1-hydroxy-5-methyl-2-oxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 67703494
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-4-fluoro-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 102330816
benzyl 2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 4054781
benzyl (2S)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 14367196
CID 67335724
CID 67335724
methyl 2-[[(2S)-2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylmethoxypropanoyl]amino]acetate
CID 15344425
benzyl N-[4-methyl-1-oxo-1-(propylamino)pentan-2-yl]carbamate
CID 175450734
benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methylsulfinyl-3-oxo-1-phenylbutan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 70049940
benzyl N-[(2S)-4-methyl-1-[[4-[(S)-methylsulfinyl]-3-oxo-1-phenylbutan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 54331254

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[2-[[(2S)-1-[[(3S)-1-chloro-5-methyl-2-oxohexan-3-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[2-[[(2S)-1-[[(3S)-1-chloro-5-methyl-2-oxohexan-3-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 131714621) is benzyl N-[(2S)-1-[[2-[[(2S)-1-[[(3S)-1-chloro-5-methyl-2-oxohexan-3-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[2-[[(2S)-1-[[(3S)-1-chloro-5-methyl-2-oxohexan-3-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[2-[[(2S)-1-[[(3S)-1-chloro-5-methyl-2-oxohexan-3-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is CC(C)C[C@H](NC(=O)[C@H](COCc1ccccc1)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)CCl.
What is the InChIKey of benzyl N-[(2S)-1-[[2-[[(2S)-1-[[(3S)-1-chloro-5-methyl-2-oxohexan-3-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is BKLHXCYSZJCXPB-CHQNGUEUSA-N. The full InChI is InChI=1S/C36H43ClN4O7/c1-25(2)18-29(32(42)20-37)40-35(45)31(24-47-22-27-14-8-4-9-15-27)39-33(43)21-38-34(44)30(19-26-12-6-3-7-13-26)41-36(46)48-23-28-16-10-5-11-17-28/h3-17,25,29-31H,18-24H2,1-2H3,(H,38,44)(H,39,43)(H,40,45)(H,41,46)/t29-,30-,31-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[2-[[(2S)-1-[[(3S)-1-chloro-5-methyl-2-oxohexan-3-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
benzyl N-[(2S)-1-[[2-[[(2S)-1-[[(3S)-1-chloro-5-methyl-2-oxohexan-3-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 679.21 g/mol, XLogP of 3.68, 19 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[2-[[(2S)-1-[[(3S)-1-chloro-5-methyl-2-oxohexan-3-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 131714621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).