(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

C47H45N5O7S — CID 70155447

IUPAC(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
SMILESO=C(N[C@@H](Cc1cncn1C(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N1CSC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(O)C(=O)O)OCc1ccccc1
InChIInChI=1S/C47H45N5O7S/c53-42(45(56)57)39(26-33-16-6-1-7-17-33)49-43(54)41-30-60-32-51(41)44(55)40(50-46(58)59-29-34-18-8-2-9-19-34)27-38-28-48-31-52(38)47(35-20-10-3-11-21-35,36-22-12-4-13-23-36)37-24-14-5-15-25-37/h1-25,28,31,39-42,53H,26-27,29-30,32H2,(H,49,54)(H,50,58)(H,56,57)/t39-,40-,41-,42?/m0/s1
InChIKeyKZQUFXAFBZRYJA-KDHDBVBQSA-N
MW823.97 g/mol
LogP5.64
Rot. Bonds16

About (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

(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 (PubChem CID 70155447) has the molecular formula C47H45N5O7S and a molecular weight of 823.97 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70155447
Molecular FormulaC47H45N5O7S
Molecular Weight823.97 g/mol
Exact Mass823.30
IUPAC Name(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
SMILESO=C(N[C@@H](Cc1cncn1C(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N1CSC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(O)C(=O)O)OCc1ccccc1
InChIInChI=1S/C47H45N5O7S/c53-42(45(56)57)39(26-33-16-6-1-7-17-33)49-43(54)41-30-60-32-51(41)44(55)40(50-46(58)59-29-34-18-8-2-9-19-34)27-38-28-48-31-52(38)47(35-20-10-3-11-21-35,36-22-12-4-13-23-36)37-24-14-5-15-25-37/h1-25,28,31,39-42,53H,26-27,29-30,32H2,(H,49,54)(H,50,58)(H,56,57)/t39-,40-,41-,42?/m0/s1
InChIKeyKZQUFXAFBZRYJA-KDHDBVBQSA-N
XLogP5.64
TPSA163.09 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.97
LogP ≤ 55.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

(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
(3S)-4-[(4R)-4-[[(2S)-3,4-dioxo-1-phenyl-4-propan-2-yloxybutan-2-yl]carbamoyl]-1,3-thiazolidin-3-yl]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 12042277
(2S,3R)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoic acid
CID 11067450
4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-tritylimidazol-4-yl)propanoyl]oxymethyl]benzoic acid
CID 10350132
propan-2-yl (3S)-3-benzyl-2,4-dioxo-4-[[(4R)-3-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]-1,3-thiazolidin-4-yl]amino]butanoate
CID 139827714
(2R)-2-[[(4S)-3-acetyl-1,3-thiazolidine-4-carbonyl]amino]-3-phenylpropanoic acid
CID 129407526
(2R,3S)-2-hydroxy-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-phenylbutanoic acid
CID 67735081
benzyl N-[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 58683515
benzyl N-[1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 59188244
N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[(3-methyl-2-oxobutanoyl)amino]-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide
CID 10073102
benzyl N-[(2S,3R)-4-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate
CID 67550665
(4R)-N-tert-butyl-3-[(2S,3S)-3-[[2-(2-carbamoyl-6-methylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide
CID 139762681

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(N[C@@H](Cc1cncn1C(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N1CSC[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)-3-[(2S)-2-(phenylmethoxycarbonylamino)-3-(3-tritylimidazol-4-yl)propanoyl]-1,3-thiazolidine-4-carbonyl]amino]butanoic acid?
The InChIKey is KZQUFXAFBZRYJA-KDHDBVBQSA-N. The full InChI is InChI=1S/C47H45N5O7S/c53-42(45(56)57)39(26-33-16-6-1-7-17-33)49-43(54)41-30-60-32-51(41)44(55)40(50-46(58)59-29-34-18-8-2-9-19-34)27-38-28-48-31-52(38)47(35-20-10-3-11-21-35,36-22-12-4-13-23-36)37-24-14-5-15-25-37/h1-25,28,31,39-42,53H,26-27,29-30,32H2,(H,49,54)(H,50,58)(H,56,57)/t39-,40-,41-,42?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 823.97 g/mol, XLogP of 5.64, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 70155447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).