(1-methylcyclopropyl)methyl N-[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate

C30H39N3O5S — CID 58682445

IUPAC(1-methylcyclopropyl)methyl N-[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate
SMILESCc1ccccc1CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OCC2(C)CC2)CSC1(C)C
InChIInChI=1S/C30H39N3O5S/c1-20-10-8-9-13-22(20)17-31-26(35)25-29(2,3)39-19-33(25)27(36)24(34)23(16-21-11-6-5-7-12-21)32-28(37)38-18-30(4)14-15-30/h5-13,23-25,34H,14-19H2,1-4H3,(H,31,35)(H,32,37)/t23-,24-,25+/m0/s1
InChIKeyGZORZZRLANROEC-CCDWMCETSA-N
MW553.73 g/mol
LogP3.79
Rot. Bonds10

About (1-methylcyclopropyl)methyl N-[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate

(1-methylcyclopropyl)methyl N-[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate (PubChem CID 58682445) has the molecular formula C30H39N3O5S and a molecular weight of 553.73 g/mol. Its IUPAC name is (1-methylcyclopropyl)methyl N-[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Name(1-methylcyclopropyl)methyl N-[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate
PubChem CID58682445
Molecular FormulaC30H39N3O5S
Molecular Weight553.73 g/mol
Exact Mass553.26
IUPAC Name(1-methylcyclopropyl)methyl N-[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate
SMILESCc1ccccc1CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OCC2(C)CC2)CSC1(C)C
InChIInChI=1S/C30H39N3O5S/c1-20-10-8-9-13-22(20)17-31-26(35)25-29(2,3)39-19-33(25)27(36)24(34)23(16-21-11-6-5-7-12-21)32-28(37)38-18-30(4)14-15-30/h5-13,23-25,34H,14-19H2,1-4H3,(H,31,35)(H,32,37)/t23-,24-,25+/m0/s1
InChIKeyGZORZZRLANROEC-CCDWMCETSA-N
XLogP3.79
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.73
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1-methylcyclopropyl)methyl N-[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1-methylcyclopropyl)methyl N-[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate?
The IUPAC name of (1-methylcyclopropyl)methyl N-[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate (CID 58682445) is (1-methylcyclopropyl)methyl N-[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for (1-methylcyclopropyl)methyl N-[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for (1-methylcyclopropyl)methyl N-[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate is Cc1ccccc1CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OCC2(C)CC2)CSC1(C)C.
What is the InChIKey of (1-methylcyclopropyl)methyl N-[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate?
The InChIKey is GZORZZRLANROEC-CCDWMCETSA-N. The full InChI is InChI=1S/C30H39N3O5S/c1-20-10-8-9-13-22(20)17-31-26(35)25-29(2,3)39-19-33(25)27(36)24(34)23(16-21-11-6-5-7-12-21)32-28(37)38-18-30(4)14-15-30/h5-13,23-25,34H,14-19H2,1-4H3,(H,31,35)(H,32,37)/t23-,24-,25+/m0/s1.
What are the key properties of (1-methylcyclopropyl)methyl N-[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate?
(1-methylcyclopropyl)methyl N-[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate has a molecular weight of 553.73 g/mol, XLogP of 3.79, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclopropyl)methyl N-[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 58682445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).