(2R)-2-[[(2R)-2-[[(2S,4S)-1-[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid

C48H49N5O10 — CID 71505740

IUPAC(2R)-2-[[(2R)-2-[[(2S,4S)-1-[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
SMILESO=C(N[C@H]1C[C@@H](C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C(=O)O)N(C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)OCc2ccccc2)C1)OCc1ccccc1
InChIInChI=1S/C48H49N5O10/c54-38-23-21-34(22-24-38)26-40(52-48(61)63-31-36-19-11-4-12-20-36)45(57)53-29-37(49-47(60)62-30-35-17-9-3-10-18-35)28-42(53)44(56)50-39(25-32-13-5-1-6-14-32)43(55)51-41(46(58)59)27-33-15-7-2-8-16-33/h1-24,37,39-42,54H,25-31H2,(H,49,60)(H,50,56)(H,51,55)(H,52,61)(H,58,59)/t37-,39+,40-,41+,42-/m0/s1
InChIKeyBPOQGBNUQKCGCI-BUMMRBMQSA-N
MW855.95 g/mol
LogP4.67
Rot. Bonds18

About (2R)-2-[[(2R)-2-[[(2S,4S)-1-[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid

(2R)-2-[[(2R)-2-[[(2S,4S)-1-[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid (PubChem CID 71505740) has the molecular formula C48H49N5O10 and a molecular weight of 855.95 g/mol. Its IUPAC name is (2R)-2-[[(2R)-2-[[(2S,4S)-1-[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2R)-2-[[(2S,4S)-1-[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
PubChem CID71505740
Molecular FormulaC48H49N5O10
Molecular Weight855.95 g/mol
Exact Mass855.35
IUPAC Name(2R)-2-[[(2R)-2-[[(2S,4S)-1-[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
SMILESO=C(N[C@H]1C[C@@H](C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C(=O)O)N(C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)OCc2ccccc2)C1)OCc1ccccc1
InChIInChI=1S/C48H49N5O10/c54-38-23-21-34(22-24-38)26-40(52-48(61)63-31-36-19-11-4-12-20-36)45(57)53-29-37(49-47(60)62-30-35-17-9-3-10-18-35)28-42(53)44(56)50-39(25-32-13-5-1-6-14-32)43(55)51-41(46(58)59)27-33-15-7-2-8-16-33/h1-24,37,39-42,54H,25-31H2,(H,49,60)(H,50,56)(H,51,55)(H,52,61)(H,58,59)/t37-,39+,40-,41+,42-/m0/s1
InChIKeyBPOQGBNUQKCGCI-BUMMRBMQSA-N
XLogP4.67
TPSA212.70 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.95
LogP ≤ 54.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze (2R)-2-[[(2R)-2-[[(2S,4S)-1-[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S)-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 58915993
(2S)-3-hydroxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 6992454
4-amino-5-[[1-[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 22698077
(2S)-2-[[5-amino-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 23652148
(2S,4S)-4-amino-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide;dihydrobromide
CID 57385506
(2R)-2-[[(2R)-2-[[(3R)-2-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 129365054
2-[[3-(4-fluorophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoic acid
CID 13488140
methyl (2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoate
CID 92643296
(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 102142469
2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18223402
2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18238408
2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid
CID 18238503

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2R)-2-[[(2S,4S)-1-[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[[(2R)-2-[[(2S,4S)-1-[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid (CID 71505740) is (2R)-2-[[(2R)-2-[[(2S,4S)-1-[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[[(2R)-2-[[(2S,4S)-1-[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[[(2R)-2-[[(2S,4S)-1-[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid is O=C(N[C@H]1C[C@@H](C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C(=O)O)N(C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)OCc2ccccc2)C1)OCc1ccccc1.
What is the InChIKey of (2R)-2-[[(2R)-2-[[(2S,4S)-1-[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is BPOQGBNUQKCGCI-BUMMRBMQSA-N. The full InChI is InChI=1S/C48H49N5O10/c54-38-23-21-34(22-24-38)26-40(52-48(61)63-31-36-19-11-4-12-20-36)45(57)53-29-37(49-47(60)62-30-35-17-9-3-10-18-35)28-42(53)44(56)50-39(25-32-13-5-1-6-14-32)43(55)51-41(46(58)59)27-33-15-7-2-8-16-33/h1-24,37,39-42,54H,25-31H2,(H,49,60)(H,50,56)(H,51,55)(H,52,61)(H,58,59)/t37-,39+,40-,41+,42-/m0/s1.
What are the key properties of (2R)-2-[[(2R)-2-[[(2S,4S)-1-[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid?
(2R)-2-[[(2R)-2-[[(2S,4S)-1-[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 855.95 g/mol, XLogP of 4.67, 18 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2R)-2-[[(2S,4S)-1-[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 71505740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).