[(2R,3S)-1-oxo-1-[[(1R)-1-phenylethyl]amino]-3-(phenylmethoxycarbonylamino)heptan-2-yl] benzoate;[(2S,3S)-1-oxo-1-[[(1R)-1-phenylethyl]amino]-3-(phenylmethoxycarbonylamino)heptan-2-yl] benzoate

C60H68N4O10 — CID 158461908

IUPAC[(2R,3S)-1-oxo-1-[[(1R)-1-phenylethyl]amino]-3-(phenylmethoxycarbonylamino)heptan-2-yl] benzoate;[(2S,3S)-1-oxo-1-[[(1R)-1-phenylethyl]amino]-3-(phenylmethoxycarbonylamino)heptan-2-yl] benzoate
SMILESCCCC[C@H](NC(=O)OCc1ccccc1)[C@@H](OC(=O)c1ccccc1)C(=O)N[C@H](C)c1ccccc1.CCCC[C@H](NC(=O)OCc1ccccc1)[C@H](OC(=O)c1ccccc1)C(=O)N[C@H](C)c1ccccc1
InChIInChI=1S/2C30H34N2O5/c2*1-3-4-20-26(32-30(35)36-21-23-14-8-5-9-15-23)27(37-29(34)25-18-12-7-13-19-25)28(33)31-22(2)24-16-10-6-11-17-24/h2*5-19,22,26-27H,3-4,20-21H2,1-2H3,(H,31,33)(H,32,35)/t22-,26+,27+;22-,26+,27-/m11/s1
InChIKeyHFGYCGLYZDROLX-PCOOHXDNSA-N
MW1005.22 g/mol
LogP11.15
Rot. Bonds24

About [(2R,3S)-1-oxo-1-[[(1R)-1-phenylethyl]amino]-3-(phenylmethoxycarbonylamino)heptan-2-yl] benzoate;[(2S,3S)-1-oxo-1-[[(1R)-1-phenylethyl]amino]-3-(phenylmethoxycarbonylamino)heptan-2-yl] benzoate

[(2R,3S)-1-oxo-1-[[(1R)-1-phenylethyl]amino]-3-(phenylmethoxycarbonylamino)heptan-2-yl] benzoate;[(2S,3S)-1-oxo-1-[[(1R)-1-phenylethyl]amino]-3-(phenylmethoxycarbonylamino)heptan-2-yl] benzoate (PubChem CID 158461908) has the molecular formula C60H68N4O10 and a molecular weight of 1005.22 g/mol. Its IUPAC name is [(2R,3S)-1-oxo-1-[[(1R)-1-phenylethyl]amino]-3-(phenylmethoxycarbonylamino)heptan-2-yl] benzoate;[(2S,3S)-1-oxo-1-[[(1R)-1-phenylethyl]amino]-3-(phenylmethoxycarbonylamino)heptan-2-yl] benzoate.

Molecular Properties

Compound Name[(2R,3S)-1-oxo-1-[[(1R)-1-phenylethyl]amino]-3-(phenylmethoxycarbonylamino)heptan-2-yl] benzoate;[(2S,3S)-1-oxo-1-[[(1R)-1-phenylethyl]amino]-3-(phenylmethoxycarbonylamino)heptan-2-yl] benzoate
PubChem CID158461908
Molecular FormulaC60H68N4O10
Molecular Weight1005.22 g/mol
Exact Mass1004.49
IUPAC Name[(2R,3S)-1-oxo-1-[[(1R)-1-phenylethyl]amino]-3-(phenylmethoxycarbonylamino)heptan-2-yl] benzoate;[(2S,3S)-1-oxo-1-[[(1R)-1-phenylethyl]amino]-3-(phenylmethoxycarbonylamino)heptan-2-yl] benzoate
SMILESCCCC[C@H](NC(=O)OCc1ccccc1)[C@@H](OC(=O)c1ccccc1)C(=O)N[C@H](C)c1ccccc1.CCCC[C@H](NC(=O)OCc1ccccc1)[C@H](OC(=O)c1ccccc1)C(=O)N[C@H](C)c1ccccc1
InChIInChI=1S/2C30H34N2O5/c2*1-3-4-20-26(32-30(35)36-21-23-14-8-5-9-15-23)27(37-29(34)25-18-12-7-13-19-25)28(33)31-22(2)24-16-10-6-11-17-24/h2*5-19,22,26-27H,3-4,20-21H2,1-2H3,(H,31,33)(H,32,35)/t22-,26+,27+;22-,26+,27-/m11/s1
InChIKeyHFGYCGLYZDROLX-PCOOHXDNSA-N
XLogP11.15
TPSA187.46 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001005.22
LogP ≤ 511.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(2R,3S)-1-oxo-1-[[(1R)-1-phenylethyl]amino]-3-(phenylmethoxycarbonylamino)heptan-2-yl] benzoate;[(2S,3S)-1-oxo-1-[[(1R)-1-phenylethyl]amino]-3-(phenylmethoxycarbonylamino)heptan-2-yl] benzoate with MolForge

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Related Compounds

[(2R,3S)-1-oxo-1-[[(1R)-1-phenylethyl]amino]-3-(phenylmethoxycarbonylamino)heptan-2-yl] benzoate
CID 58979651
benzyl N-[(3R)-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate
CID 91609031
benzyl N-[(2S)-1-oxo-1-(1-phenylethylamino)propan-2-yl]carbamate
CID 18108336
benzyl N-[(2S)-3-methyl-1-oxo-1-(1-phenylethylamino)butan-2-yl]oxycarbamate
CID 44551862
methyl 4-[1-(phenylmethoxycarbonylamino)ethyl]benzoate
CID 139526355
benzyl N-[(2S,3R)-2-methyl-1-oxodecan-3-yl]carbamate
CID 10757993
[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]-7-(phenylmethoxycarbonylamino)heptan-3-yl]carbamic acid
CID 69203656
(2R)-2-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]hexanoic acid
CID 90326409
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
benzyl N-(1-phenylbutyl)carbamate
CID 101400436
(2R)-4,4-dimethyl-3-[[(1R)-1-phenylethyl]carbamoyl]-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 67530189
benzyl N-[(2S,3S)-1,3-dihydroxytridecan-2-yl]carbamate
CID 140979955

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-1-oxo-1-[[(1R)-1-phenylethyl]amino]-3-(phenylmethoxycarbonylamino)heptan-2-yl] benzoate;[(2S,3S)-1-oxo-1-[[(1R)-1-phenylethyl]amino]-3-(phenylmethoxycarbonylamino)heptan-2-yl] benzoate?
The IUPAC name of [(2R,3S)-1-oxo-1-[[(1R)-1-phenylethyl]amino]-3-(phenylmethoxycarbonylamino)heptan-2-yl] benzoate;[(2S,3S)-1-oxo-1-[[(1R)-1-phenylethyl]amino]-3-(phenylmethoxycarbonylamino)heptan-2-yl] benzoate (CID 158461908) is [(2R,3S)-1-oxo-1-[[(1R)-1-phenylethyl]amino]-3-(phenylmethoxycarbonylamino)heptan-2-yl] benzoate;[(2S,3S)-1-oxo-1-[[(1R)-1-phenylethyl]amino]-3-(phenylmethoxycarbonylamino)heptan-2-yl] benzoate.
What is the SMILES notation for [(2R,3S)-1-oxo-1-[[(1R)-1-phenylethyl]amino]-3-(phenylmethoxycarbonylamino)heptan-2-yl] benzoate;[(2S,3S)-1-oxo-1-[[(1R)-1-phenylethyl]amino]-3-(phenylmethoxycarbonylamino)heptan-2-yl] benzoate?
The canonical SMILES for [(2R,3S)-1-oxo-1-[[(1R)-1-phenylethyl]amino]-3-(phenylmethoxycarbonylamino)heptan-2-yl] benzoate;[(2S,3S)-1-oxo-1-[[(1R)-1-phenylethyl]amino]-3-(phenylmethoxycarbonylamino)heptan-2-yl] benzoate is CCCC[C@H](NC(=O)OCc1ccccc1)[C@@H](OC(=O)c1ccccc1)C(=O)N[C@H](C)c1ccccc1.CCCC[C@H](NC(=O)OCc1ccccc1)[C@H](OC(=O)c1ccccc1)C(=O)N[C@H](C)c1ccccc1.
What is the InChIKey of [(2R,3S)-1-oxo-1-[[(1R)-1-phenylethyl]amino]-3-(phenylmethoxycarbonylamino)heptan-2-yl] benzoate;[(2S,3S)-1-oxo-1-[[(1R)-1-phenylethyl]amino]-3-(phenylmethoxycarbonylamino)heptan-2-yl] benzoate?
The InChIKey is HFGYCGLYZDROLX-PCOOHXDNSA-N. The full InChI is InChI=1S/2C30H34N2O5/c2*1-3-4-20-26(32-30(35)36-21-23-14-8-5-9-15-23)27(37-29(34)25-18-12-7-13-19-25)28(33)31-22(2)24-16-10-6-11-17-24/h2*5-19,22,26-27H,3-4,20-21H2,1-2H3,(H,31,33)(H,32,35)/t22-,26+,27+;22-,26+,27-/m11/s1.
What are the key properties of [(2R,3S)-1-oxo-1-[[(1R)-1-phenylethyl]amino]-3-(phenylmethoxycarbonylamino)heptan-2-yl] benzoate;[(2S,3S)-1-oxo-1-[[(1R)-1-phenylethyl]amino]-3-(phenylmethoxycarbonylamino)heptan-2-yl] benzoate?
[(2R,3S)-1-oxo-1-[[(1R)-1-phenylethyl]amino]-3-(phenylmethoxycarbonylamino)heptan-2-yl] benzoate;[(2S,3S)-1-oxo-1-[[(1R)-1-phenylethyl]amino]-3-(phenylmethoxycarbonylamino)heptan-2-yl] benzoate has a molecular weight of 1005.22 g/mol, XLogP of 11.15, 24 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-1-oxo-1-[[(1R)-1-phenylethyl]amino]-3-(phenylmethoxycarbonylamino)heptan-2-yl] benzoate;[(2S,3S)-1-oxo-1-[[(1R)-1-phenylethyl]amino]-3-(phenylmethoxycarbonylamino)heptan-2-yl] benzoate is sourced from PubChem (CID 158461908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).