(3S)-2-hydroxy-4-phenyl-3-[[(4R)-2-phenyl-3-[6-phenyl-2-(phenylmethoxycarbonylamino)hexanoyl]-1,3-thiazolidine-4-carbonyl]amino]butanoic acid

C40H43N3O7S — CID 70157913

IUPAC(3S)-2-hydroxy-4-phenyl-3-[[(4R)-2-phenyl-3-[6-phenyl-2-(phenylmethoxycarbonylamino)hexanoyl]-1,3-thiazolidine-4-carbonyl]amino]butanoic acid
SMILESO=C(NC(CCCCc1ccccc1)C(=O)N1C(c2ccccc2)SC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(O)C(=O)O)OCc1ccccc1
InChIInChI=1S/C40H43N3O7S/c44-35(39(47)48)33(25-29-18-7-2-8-19-29)41-36(45)34-27-51-38(31-22-11-4-12-23-31)43(34)37(46)32(24-14-13-17-28-15-5-1-6-16-28)42-40(49)50-26-30-20-9-3-10-21-30/h1-12,15-16,18-23,32-35,38,44H,13-14,17,24-27H2,(H,41,45)(H,42,49)(H,47,48)/t32?,33-,34-,35?,38?/m0/s1
InChIKeyJNJQEHYDHIFUQL-WTKRUBQVSA-N
MW709.87 g/mol
LogP5.51
Rot. Bonds16

About (3S)-2-hydroxy-4-phenyl-3-[[(4R)-2-phenyl-3-[6-phenyl-2-(phenylmethoxycarbonylamino)hexanoyl]-1,3-thiazolidine-4-carbonyl]amino]butanoic acid

(3S)-2-hydroxy-4-phenyl-3-[[(4R)-2-phenyl-3-[6-phenyl-2-(phenylmethoxycarbonylamino)hexanoyl]-1,3-thiazolidine-4-carbonyl]amino]butanoic acid (PubChem CID 70157913) has the molecular formula C40H43N3O7S and a molecular weight of 709.87 g/mol. Its IUPAC name is (3S)-2-hydroxy-4-phenyl-3-[[(4R)-2-phenyl-3-[6-phenyl-2-(phenylmethoxycarbonylamino)hexanoyl]-1,3-thiazolidine-4-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name(3S)-2-hydroxy-4-phenyl-3-[[(4R)-2-phenyl-3-[6-phenyl-2-(phenylmethoxycarbonylamino)hexanoyl]-1,3-thiazolidine-4-carbonyl]amino]butanoic acid
PubChem CID70157913
Molecular FormulaC40H43N3O7S
Molecular Weight709.87 g/mol
Exact Mass709.28
IUPAC Name(3S)-2-hydroxy-4-phenyl-3-[[(4R)-2-phenyl-3-[6-phenyl-2-(phenylmethoxycarbonylamino)hexanoyl]-1,3-thiazolidine-4-carbonyl]amino]butanoic acid
SMILESO=C(NC(CCCCc1ccccc1)C(=O)N1C(c2ccccc2)SC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(O)C(=O)O)OCc1ccccc1
InChIInChI=1S/C40H43N3O7S/c44-35(39(47)48)33(25-29-18-7-2-8-19-29)41-36(45)34-27-51-38(31-22-11-4-12-23-31)43(34)37(46)32(24-14-13-17-28-15-5-1-6-16-28)42-40(49)50-26-30-20-9-3-10-21-30/h1-12,15-16,18-23,32-35,38,44H,13-14,17,24-27H2,(H,41,45)(H,42,49)(H,47,48)/t32?,33-,34-,35?,38?/m0/s1
InChIKeyJNJQEHYDHIFUQL-WTKRUBQVSA-N
XLogP5.51
TPSA145.27 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.87
LogP ≤ 55.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoic acid
CID 11067450
(4R)-3-[(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid
CID 70157320
(3S)-2-hydroxy-4-phenyl-3-[[(4R)-3-[(2S)-2-(phenylmethoxycarbonylamino)-3-(3-tritylimidazol-4-yl)propanoyl]-1,3-thiazolidine-4-carbonyl]amino]butanoic acid
CID 70155447
benzyl N-[(2S,3R)-4-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate
CID 67550665
propan-2-yl (3S)-3-benzyl-2,4-dioxo-4-[[(2R,4R)-2-phenyl-3-[(2S)-2-(phenylmethoxycarbonylamino)butanoyl]-1,3-thiazolidin-4-yl]amino]butanoate
CID 139827655
(2R,3S)-2-hydroxy-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-phenylbutanoic acid
CID 67735081
(3S)-3-[[(4R)-3-[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]-2-phenyl-1,3-thiazolidine-4-carbonyl]amino]-2-oxo-4-phenylbutanoic acid
CID 70156245
(4R)-2-phenyl-3-[2-(phenylmethoxycarbonylamino)acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 70156663
4-cyclopropyl-2-hydroxy-3-(phenylmethoxycarbonylamino)butanoic acid
CID 69295761
(2S,3S)-3-[[(2S)-4-(diethylamino)-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutanoic acid
CID 57154475
benzyl N-[1-oxo-3-phenyl-1-(4-phenylbutylamino)propan-2-yl]carbamate
CID 141145245
(2R,3S)-2-hydroxy-4-(4-methylsulfanylphenyl)-3-(phenylmethoxycarbonylamino)butanoic acid
CID 57125389

Frequently Asked Questions

What is the IUPAC name of (3S)-2-hydroxy-4-phenyl-3-[[(4R)-2-phenyl-3-[6-phenyl-2-(phenylmethoxycarbonylamino)hexanoyl]-1,3-thiazolidine-4-carbonyl]amino]butanoic acid?
The IUPAC name of (3S)-2-hydroxy-4-phenyl-3-[[(4R)-2-phenyl-3-[6-phenyl-2-(phenylmethoxycarbonylamino)hexanoyl]-1,3-thiazolidine-4-carbonyl]amino]butanoic acid (CID 70157913) is (3S)-2-hydroxy-4-phenyl-3-[[(4R)-2-phenyl-3-[6-phenyl-2-(phenylmethoxycarbonylamino)hexanoyl]-1,3-thiazolidine-4-carbonyl]amino]butanoic acid.
What is the SMILES notation for (3S)-2-hydroxy-4-phenyl-3-[[(4R)-2-phenyl-3-[6-phenyl-2-(phenylmethoxycarbonylamino)hexanoyl]-1,3-thiazolidine-4-carbonyl]amino]butanoic acid?
The canonical SMILES for (3S)-2-hydroxy-4-phenyl-3-[[(4R)-2-phenyl-3-[6-phenyl-2-(phenylmethoxycarbonylamino)hexanoyl]-1,3-thiazolidine-4-carbonyl]amino]butanoic acid is O=C(NC(CCCCc1ccccc1)C(=O)N1C(c2ccccc2)SC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(O)C(=O)O)OCc1ccccc1.
What is the InChIKey of (3S)-2-hydroxy-4-phenyl-3-[[(4R)-2-phenyl-3-[6-phenyl-2-(phenylmethoxycarbonylamino)hexanoyl]-1,3-thiazolidine-4-carbonyl]amino]butanoic acid?
The InChIKey is JNJQEHYDHIFUQL-WTKRUBQVSA-N. The full InChI is InChI=1S/C40H43N3O7S/c44-35(39(47)48)33(25-29-18-7-2-8-19-29)41-36(45)34-27-51-38(31-22-11-4-12-23-31)43(34)37(46)32(24-14-13-17-28-15-5-1-6-16-28)42-40(49)50-26-30-20-9-3-10-21-30/h1-12,15-16,18-23,32-35,38,44H,13-14,17,24-27H2,(H,41,45)(H,42,49)(H,47,48)/t32?,33-,34-,35?,38?/m0/s1.
What are the key properties of (3S)-2-hydroxy-4-phenyl-3-[[(4R)-2-phenyl-3-[6-phenyl-2-(phenylmethoxycarbonylamino)hexanoyl]-1,3-thiazolidine-4-carbonyl]amino]butanoic acid?
(3S)-2-hydroxy-4-phenyl-3-[[(4R)-2-phenyl-3-[6-phenyl-2-(phenylmethoxycarbonylamino)hexanoyl]-1,3-thiazolidine-4-carbonyl]amino]butanoic acid has a molecular weight of 709.87 g/mol, XLogP of 5.51, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-hydroxy-4-phenyl-3-[[(4R)-2-phenyl-3-[6-phenyl-2-(phenylmethoxycarbonylamino)hexanoyl]-1,3-thiazolidine-4-carbonyl]amino]butanoic acid is sourced from PubChem (CID 70157913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).