(4R)-3-[(2S,3S)-2-hydroxy-3-[(4-methoxyphenyl)methylcarbamoylamino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide

C33H40N4O5S — CID 514579

IUPAC(4R)-3-[(2S,3S)-2-hydroxy-3-[(4-methoxyphenyl)methylcarbamoylamino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
SMILESCOc1ccc(CNC(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2CSC(C)(C)[C@H]2C(=O)NCc2ccccc2C)cc1
InChIInChI=1S/C33H40N4O5S/c1-22-10-8-9-13-25(22)20-34-30(39)29-33(2,3)43-21-37(29)31(40)28(38)27(18-23-11-6-5-7-12-23)36-32(41)35-19-24-14-16-26(42-4)17-15-24/h5-17,27-29,38H,18-21H2,1-4H3,(H,34,39)(H2,35,36,41)/t27-,28-,29+/m0/s1
InChIKeyXDZVYKDJNWWJIN-YTCPBCGMSA-N
MW604.77 g/mol
LogP3.77
Rot. Bonds11

About (4R)-3-[(2S,3S)-2-hydroxy-3-[(4-methoxyphenyl)methylcarbamoylamino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide

(4R)-3-[(2S,3S)-2-hydroxy-3-[(4-methoxyphenyl)methylcarbamoylamino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide (PubChem CID 514579) has the molecular formula C33H40N4O5S and a molecular weight of 604.77 g/mol. Its IUPAC name is (4R)-3-[(2S,3S)-2-hydroxy-3-[(4-methoxyphenyl)methylcarbamoylamino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name(4R)-3-[(2S,3S)-2-hydroxy-3-[(4-methoxyphenyl)methylcarbamoylamino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
PubChem CID514579
Molecular FormulaC33H40N4O5S
Molecular Weight604.77 g/mol
Exact Mass604.27
IUPAC Name(4R)-3-[(2S,3S)-2-hydroxy-3-[(4-methoxyphenyl)methylcarbamoylamino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
SMILESCOc1ccc(CNC(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2CSC(C)(C)[C@H]2C(=O)NCc2ccccc2C)cc1
InChIInChI=1S/C33H40N4O5S/c1-22-10-8-9-13-25(22)20-34-30(39)29-33(2,3)43-21-37(29)31(40)28(38)27(18-23-11-6-5-7-12-23)36-32(41)35-19-24-14-16-26(42-4)17-15-24/h5-17,27-29,38H,18-21H2,1-4H3,(H,34,39)(H2,35,36,41)/t27-,28-,29+/m0/s1
InChIKeyXDZVYKDJNWWJIN-YTCPBCGMSA-N
XLogP3.77
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.77
LogP ≤ 53.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (4R)-3-[(2S,3S)-2-hydroxy-3-[(4-methoxyphenyl)methylcarbamoylamino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-3-[(2S,3S)-2-hydroxy-3-[(4-methoxyphenyl)methylcarbamoylamino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide?
The IUPAC name of (4R)-3-[(2S,3S)-2-hydroxy-3-[(4-methoxyphenyl)methylcarbamoylamino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide (CID 514579) is (4R)-3-[(2S,3S)-2-hydroxy-3-[(4-methoxyphenyl)methylcarbamoylamino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for (4R)-3-[(2S,3S)-2-hydroxy-3-[(4-methoxyphenyl)methylcarbamoylamino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for (4R)-3-[(2S,3S)-2-hydroxy-3-[(4-methoxyphenyl)methylcarbamoylamino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide is COc1ccc(CNC(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2CSC(C)(C)[C@H]2C(=O)NCc2ccccc2C)cc1.
What is the InChIKey of (4R)-3-[(2S,3S)-2-hydroxy-3-[(4-methoxyphenyl)methylcarbamoylamino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide?
The InChIKey is XDZVYKDJNWWJIN-YTCPBCGMSA-N. The full InChI is InChI=1S/C33H40N4O5S/c1-22-10-8-9-13-25(22)20-34-30(39)29-33(2,3)43-21-37(29)31(40)28(38)27(18-23-11-6-5-7-12-23)36-32(41)35-19-24-14-16-26(42-4)17-15-24/h5-17,27-29,38H,18-21H2,1-4H3,(H,34,39)(H2,35,36,41)/t27-,28-,29+/m0/s1.
What are the key properties of (4R)-3-[(2S,3S)-2-hydroxy-3-[(4-methoxyphenyl)methylcarbamoylamino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide?
(4R)-3-[(2S,3S)-2-hydroxy-3-[(4-methoxyphenyl)methylcarbamoylamino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide has a molecular weight of 604.77 g/mol, XLogP of 3.77, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[(2S,3S)-2-hydroxy-3-[(4-methoxyphenyl)methylcarbamoylamino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 514579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).