(4S)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-3-(2,3-dihydro-1H-indole-4-carbonylamino)-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide

C34H38N4O4S — CID 10232368

IUPAC(4S)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-3-(2,3-dihydro-1H-indole-4-carbonylamino)-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
SMILESCC1(C)SCN(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc3c2CCN3)[C@H]1C(=O)N[C@H]1CCc2ccccc21
InChIInChI=1S/C34H38N4O4S/c1-34(2)30(32(41)36-27-16-15-22-11-6-7-12-23(22)27)38(20-43-34)33(42)29(39)28(19-21-9-4-3-5-10-21)37-31(40)25-13-8-14-26-24(25)17-18-35-26/h3-14,27-30,35,39H,15-20H2,1-2H3,(H,36,41)(H,37,40)/t27-,28-,29-,30-/m0/s1
InChIKeyQLLCRWVFRRFEJV-KRCBVYEFSA-N
MW598.77 g/mol
LogP3.84
Rot. Bonds8

About (4S)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-3-(2,3-dihydro-1H-indole-4-carbonylamino)-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide

(4S)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-3-(2,3-dihydro-1H-indole-4-carbonylamino)-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide (PubChem CID 10232368) has the molecular formula C34H38N4O4S and a molecular weight of 598.77 g/mol. Its IUPAC name is (4S)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-3-(2,3-dihydro-1H-indole-4-carbonylamino)-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name(4S)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-3-(2,3-dihydro-1H-indole-4-carbonylamino)-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
PubChem CID10232368
Molecular FormulaC34H38N4O4S
Molecular Weight598.77 g/mol
Exact Mass598.26
IUPAC Name(4S)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-3-(2,3-dihydro-1H-indole-4-carbonylamino)-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
SMILESCC1(C)SCN(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc3c2CCN3)[C@H]1C(=O)N[C@H]1CCc2ccccc21
InChIInChI=1S/C34H38N4O4S/c1-34(2)30(32(41)36-27-16-15-22-11-6-7-12-23(22)27)38(20-43-34)33(42)29(39)28(19-21-9-4-3-5-10-21)37-31(40)25-13-8-14-26-24(25)17-18-35-26/h3-14,27-30,35,39H,15-20H2,1-2H3,(H,36,41)(H,37,40)/t27-,28-,29-,30-/m0/s1
InChIKeyQLLCRWVFRRFEJV-KRCBVYEFSA-N
XLogP3.84
TPSA110.77 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.77
LogP ≤ 53.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (4S)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-3-(2,3-dihydro-1H-indole-4-carbonylamino)-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide with MolForge

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Related Compounds

N-[(1S)-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
CID 147204251
(4R)-3-[(2S,3S)-3-(2,3-dihydro-1H-indole-4-carbonylamino)-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-prop-2-ynyl-1,3-thiazolidine-4-carboxamide
CID 514554
3-[(2S)-3-(2,3-dihydro-1H-indole-4-carbonylamino)-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
CID 163684569
3-[3-(2,3-dihydro-1H-indole-4-carbonylamino)-2-hydroxy-4-phenylbutanoyl]-N-(furan-2-ylmethyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
CID 21042870
(4S)-3-[(2S,3S)-2-hydroxy-4-phenyl-3-(1,2,3,4-tetrahydroquinoline-5-carbonylamino)butanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
CID 10188920
N-cyclopropyl-3-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
CID 21043049
(4S)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]-1,3-thiazolidine-4-carboxamide
CID 22211364
N-[(2S,3S)-4-[(1R)-6-(furan-2-ylmethyl)-5-methyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2,3-dihydro-1H-indole-4-carboxamide
CID 142194842
3-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-N-(2-phenylethyl)-1,3-thiazolidine-4-carboxamide
CID 23396369
N-(cyanomethyl)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
CID 10164510
(2S,4S)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-4-fluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide
CID 58682184
3-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-N-(3-methylbutyl)-1,3-thiazolidine-4-carboxamide
CID 10414956

Frequently Asked Questions

What is the IUPAC name of (4S)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-3-(2,3-dihydro-1H-indole-4-carbonylamino)-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide?
The IUPAC name of (4S)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-3-(2,3-dihydro-1H-indole-4-carbonylamino)-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide (CID 10232368) is (4S)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-3-(2,3-dihydro-1H-indole-4-carbonylamino)-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for (4S)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-3-(2,3-dihydro-1H-indole-4-carbonylamino)-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for (4S)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-3-(2,3-dihydro-1H-indole-4-carbonylamino)-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide is CC1(C)SCN(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc3c2CCN3)[C@H]1C(=O)N[C@H]1CCc2ccccc21.
What is the InChIKey of (4S)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-3-(2,3-dihydro-1H-indole-4-carbonylamino)-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide?
The InChIKey is QLLCRWVFRRFEJV-KRCBVYEFSA-N. The full InChI is InChI=1S/C34H38N4O4S/c1-34(2)30(32(41)36-27-16-15-22-11-6-7-12-23(22)27)38(20-43-34)33(42)29(39)28(19-21-9-4-3-5-10-21)37-31(40)25-13-8-14-26-24(25)17-18-35-26/h3-14,27-30,35,39H,15-20H2,1-2H3,(H,36,41)(H,37,40)/t27-,28-,29-,30-/m0/s1.
What are the key properties of (4S)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-3-(2,3-dihydro-1H-indole-4-carbonylamino)-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide?
(4S)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-3-(2,3-dihydro-1H-indole-4-carbonylamino)-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide has a molecular weight of 598.77 g/mol, XLogP of 3.84, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-3-(2,3-dihydro-1H-indole-4-carbonylamino)-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 10232368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).