benzyl (2S)-2-[[2-[[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]ethyl]carbamoylamino]acetyl]amino]-3-phenylpropanoate

C37H38N4O7 — CID 11104238

IUPACbenzyl (2S)-2-[[2-[[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]ethyl]carbamoylamino]acetyl]amino]-3-phenylpropanoate
SMILESO=C(CNC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C37H38N4O7/c42-33(40-31(21-27-13-5-1-6-14-27)35(44)47-25-29-17-9-3-10-18-29)23-38-37(46)39-24-34(43)41-32(22-28-15-7-2-8-16-28)36(45)48-26-30-19-11-4-12-20-30/h1-20,31-32H,21-26H2,(H,40,42)(H,41,43)(H2,38,39,46)/t31-,32-/m0/s1
InChIKeyNMTBPGZCCGVXSD-ACHIHNKUSA-N
MW650.73 g/mol
LogP3.23
Rot. Bonds16

About benzyl (2S)-2-[[2-[[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]ethyl]carbamoylamino]acetyl]amino]-3-phenylpropanoate

benzyl (2S)-2-[[2-[[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]ethyl]carbamoylamino]acetyl]amino]-3-phenylpropanoate (PubChem CID 11104238) has the molecular formula C37H38N4O7 and a molecular weight of 650.73 g/mol. Its IUPAC name is benzyl (2S)-2-[[2-[[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]ethyl]carbamoylamino]acetyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[2-[[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]ethyl]carbamoylamino]acetyl]amino]-3-phenylpropanoate
PubChem CID11104238
Molecular FormulaC37H38N4O7
Molecular Weight650.73 g/mol
Exact Mass650.27
IUPAC Namebenzyl (2S)-2-[[2-[[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]ethyl]carbamoylamino]acetyl]amino]-3-phenylpropanoate
SMILESO=C(CNC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C37H38N4O7/c42-33(40-31(21-27-13-5-1-6-14-27)35(44)47-25-29-17-9-3-10-18-29)23-38-37(46)39-24-34(43)41-32(22-28-15-7-2-8-16-28)36(45)48-26-30-19-11-4-12-20-30/h1-20,31-32H,21-26H2,(H,40,42)(H,41,43)(H2,38,39,46)/t31-,32-/m0/s1
InChIKeyNMTBPGZCCGVXSD-ACHIHNKUSA-N
XLogP3.23
TPSA151.93 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.73
LogP ≤ 53.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze benzyl (2S)-2-[[2-[[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]ethyl]carbamoylamino]acetyl]amino]-3-phenylpropanoate with MolForge

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Related Compounds

benzyl (2R)-3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoate
CID 92526571
benzyl (2S)-2-[[2-[[3-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropanoyl]amino]acetyl]amino]-3-phenylpropanoate
CID 101232758
benzyl (2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoate;hydrochloride
CID 70603822
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
(2R)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoic acid
CID 6992405
benzyl (2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoate
CID 91977223
(2R)-3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoic acid
CID 54179329
benzyl N-[2-[[(2S)-4-methyl-3-oxo-1-phenylpentan-2-yl]amino]-2-oxoethyl]carbamate
CID 167053629
3-(4-hydroxyphenyl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoic acid
CID 3794429
(2S)-3-phenyl-2-[[2-[[(2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]acetyl]amino]propanoic acid
CID 14694143
(2,3,4,5,6-pentachlorophenyl) (2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate
CID 98513238
benzyl 3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 13169996

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[2-[[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]ethyl]carbamoylamino]acetyl]amino]-3-phenylpropanoate?
The IUPAC name of benzyl (2S)-2-[[2-[[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]ethyl]carbamoylamino]acetyl]amino]-3-phenylpropanoate (CID 11104238) is benzyl (2S)-2-[[2-[[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]ethyl]carbamoylamino]acetyl]amino]-3-phenylpropanoate.
What is the SMILES notation for benzyl (2S)-2-[[2-[[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]ethyl]carbamoylamino]acetyl]amino]-3-phenylpropanoate?
The canonical SMILES for benzyl (2S)-2-[[2-[[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]ethyl]carbamoylamino]acetyl]amino]-3-phenylpropanoate is O=C(CNC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[[2-[[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]ethyl]carbamoylamino]acetyl]amino]-3-phenylpropanoate?
The InChIKey is NMTBPGZCCGVXSD-ACHIHNKUSA-N. The full InChI is InChI=1S/C37H38N4O7/c42-33(40-31(21-27-13-5-1-6-14-27)35(44)47-25-29-17-9-3-10-18-29)23-38-37(46)39-24-34(43)41-32(22-28-15-7-2-8-16-28)36(45)48-26-30-19-11-4-12-20-30/h1-20,31-32H,21-26H2,(H,40,42)(H,41,43)(H2,38,39,46)/t31-,32-/m0/s1.
What are the key properties of benzyl (2S)-2-[[2-[[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]ethyl]carbamoylamino]acetyl]amino]-3-phenylpropanoate?
benzyl (2S)-2-[[2-[[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]ethyl]carbamoylamino]acetyl]amino]-3-phenylpropanoate has a molecular weight of 650.73 g/mol, XLogP of 3.23, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[2-[[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]ethyl]carbamoylamino]acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 11104238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).