methyl (2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[[(2S,4S)-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoate

C32H36N4O6 — CID 57385008

IUPACmethyl (2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[[(2S,4S)-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1C[C@H](NC(=O)OCc2ccccc2)CN1
InChIInChI=1S/C32H36N4O6/c1-41-31(39)28(18-23-13-7-3-8-14-23)36-30(38)27(17-22-11-5-2-6-12-22)35-29(37)26-19-25(20-33-26)34-32(40)42-21-24-15-9-4-10-16-24/h2-16,25-28,33H,17-21H2,1H3,(H,34,40)(H,35,37)(H,36,38)/t25-,26-,27-,28-/m0/s1
InChIKeyLKJNFMHMDHRTGS-LJWNLINESA-N
MW572.66 g/mol
LogP2.27
Rot. Bonds12

About methyl (2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[[(2S,4S)-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoate

methyl (2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[[(2S,4S)-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoate (PubChem CID 57385008) has the molecular formula C32H36N4O6 and a molecular weight of 572.66 g/mol. Its IUPAC name is methyl (2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[[(2S,4S)-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[[(2S,4S)-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoate
PubChem CID57385008
Molecular FormulaC32H36N4O6
Molecular Weight572.66 g/mol
Exact Mass572.26
IUPAC Namemethyl (2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[[(2S,4S)-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1C[C@H](NC(=O)OCc2ccccc2)CN1
InChIInChI=1S/C32H36N4O6/c1-41-31(39)28(18-23-13-7-3-8-14-23)36-30(38)27(17-22-11-5-2-6-12-22)35-29(37)26-19-25(20-33-26)34-32(40)42-21-24-15-9-4-10-16-24/h2-16,25-28,33H,17-21H2,1H3,(H,34,40)(H,35,37)(H,36,38)/t25-,26-,27-,28-/m0/s1
InChIKeyLKJNFMHMDHRTGS-LJWNLINESA-N
XLogP2.27
TPSA134.86 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.66
LogP ≤ 52.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze methyl (2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[[(2S,4S)-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoate with MolForge

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Related Compounds

(2S,4S)-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carboxylic acid
CID 45072529
benzyl (3R)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
CID 26791006
methyl (2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoate
CID 92643296
methyl 3-(4-methoxyphenyl)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 141457843
(3S)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-3-[[(2R)-pyrrolidine-2-carbonyl]amino]butanoic acid
CID 14151468
methyl 3-phenyl-2-(piperidine-2-carbonylamino)propanoate;hydrochloride
CID 119290974
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
methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10663892
methyl 3-[4-(hydroxymethyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate
CID 67401665
benzyl N-[(2S)-1-[[(3S,5S)-5-(azidomethyl)pyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 139822213
methyl (2S)-2-[[(2R)-2-amino-4-phenylbutanoyl]amino]-3-phenylpropanoate
CID 10807081

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[[(2S,4S)-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[[(2S,4S)-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoate (CID 57385008) is methyl (2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[[(2S,4S)-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[[(2S,4S)-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[[(2S,4S)-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1C[C@H](NC(=O)OCc2ccccc2)CN1.
What is the InChIKey of methyl (2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[[(2S,4S)-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoate?
The InChIKey is LKJNFMHMDHRTGS-LJWNLINESA-N. The full InChI is InChI=1S/C32H36N4O6/c1-41-31(39)28(18-23-13-7-3-8-14-23)36-30(38)27(17-22-11-5-2-6-12-22)35-29(37)26-19-25(20-33-26)34-32(40)42-21-24-15-9-4-10-16-24/h2-16,25-28,33H,17-21H2,1H3,(H,34,40)(H,35,37)(H,36,38)/t25-,26-,27-,28-/m0/s1.
What are the key properties of methyl (2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[[(2S,4S)-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoate?
methyl (2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[[(2S,4S)-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoate has a molecular weight of 572.66 g/mol, XLogP of 2.27, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[[(2S,4S)-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoate is sourced from PubChem (CID 57385008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).