ethyl (2S)-2-[[(2S)-2-[[(2R)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoate

C36H38N6O6 — CID 99658003

IUPACethyl (2S)-2-[[(2S)-2-[[(2R)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoate
SMILESCCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1
InChIInChI=1S/C36H38N6O6/c1-2-47-35(45)32(18-26-20-38-29-16-10-9-15-28(26)29)41-33(43)30(17-24-11-5-3-6-12-24)40-34(44)31(19-27-21-37-23-39-27)42-36(46)48-22-25-13-7-4-8-14-25/h3-16,20-21,23,30-32,38H,2,17-19,22H2,1H3,(H,37,39)(H,40,44)(H,41,43)(H,42,46)/t30-,31+,32-/m0/s1
InChIKeyBDLARIQIBCQXJC-QAXCHELISA-N
MW650.74 g/mol
LogP3.75
Rot. Bonds15

About ethyl (2S)-2-[[(2S)-2-[[(2R)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoate

ethyl (2S)-2-[[(2S)-2-[[(2R)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoate (PubChem CID 99658003) has the molecular formula C36H38N6O6 and a molecular weight of 650.74 g/mol. Its IUPAC name is ethyl (2S)-2-[[(2S)-2-[[(2R)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[(2S)-2-[[(2R)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoate
PubChem CID99658003
Molecular FormulaC36H38N6O6
Molecular Weight650.74 g/mol
Exact Mass650.29
IUPAC Nameethyl (2S)-2-[[(2S)-2-[[(2R)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoate
SMILESCCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1
InChIInChI=1S/C36H38N6O6/c1-2-47-35(45)32(18-26-20-38-29-16-10-9-15-28(26)29)41-33(43)30(17-24-11-5-3-6-12-24)40-34(44)31(19-27-21-37-23-39-27)42-36(46)48-22-25-13-7-4-8-14-25/h3-16,20-21,23,30-32,38H,2,17-19,22H2,1H3,(H,37,39)(H,40,44)(H,41,43)(H,42,46)/t30-,31+,32-/m0/s1
InChIKeyBDLARIQIBCQXJC-QAXCHELISA-N
XLogP3.75
TPSA167.30 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.74
LogP ≤ 53.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze ethyl (2S)-2-[[(2S)-2-[[(2R)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoate with MolForge

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Related Compounds

ethyl (2S)-2-[[(2R)-2-[[(2R)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 124639376
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
CID 10748417
benzyl N-[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
CID 10819490
methyl (2R)-3-(1H-indol-3-yl)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 15755276
methyl (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoate
CID 51404153
methyl (2R)-3-(1H-imidazol-5-yl)-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 12807326
benzyl N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 21074410
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoic acid
CID 18496177
2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18236032
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18296776
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18294882
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 46175846

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[(2S)-2-[[(2R)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoate?
The IUPAC name of ethyl (2S)-2-[[(2S)-2-[[(2R)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoate (CID 99658003) is ethyl (2S)-2-[[(2S)-2-[[(2R)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for ethyl (2S)-2-[[(2S)-2-[[(2R)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for ethyl (2S)-2-[[(2S)-2-[[(2R)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoate is CCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1.
What is the InChIKey of ethyl (2S)-2-[[(2S)-2-[[(2R)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoate?
The InChIKey is BDLARIQIBCQXJC-QAXCHELISA-N. The full InChI is InChI=1S/C36H38N6O6/c1-2-47-35(45)32(18-26-20-38-29-16-10-9-15-28(26)29)41-33(43)30(17-24-11-5-3-6-12-24)40-34(44)31(19-27-21-37-23-39-27)42-36(46)48-22-25-13-7-4-8-14-25/h3-16,20-21,23,30-32,38H,2,17-19,22H2,1H3,(H,37,39)(H,40,44)(H,41,43)(H,42,46)/t30-,31+,32-/m0/s1.
What are the key properties of ethyl (2S)-2-[[(2S)-2-[[(2R)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoate?
ethyl (2S)-2-[[(2S)-2-[[(2R)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 650.74 g/mol, XLogP of 3.75, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[(2S)-2-[[(2R)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 99658003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).