(4R)-3-[(2S,3S)-3-[[(2S)-2-[[2-(butanoylamino)-2-(3,4,5-trifluorophenyl)acetyl]amino]-3,3-dimethylbutanoyl]amino]-2-hydroxy-4-phenylbutanoyl]-N-(2,2-dimethylpropyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxamide

C39H54F3N5O6S — CID 118718114

IUPAC(4R)-3-[(2S,3S)-3-[[(2S)-2-[[2-(butanoylamino)-2-(3,4,5-trifluorophenyl)acetyl]amino]-3,3-dimethylbutanoyl]amino]-2-hydroxy-4-phenylbutanoyl]-N-(2,2-dimethylpropyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
SMILESCCCC(=O)NC(C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NCC(C)(C)C)C(C)(C)C)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C39H54F3N5O6S/c1-10-14-27(48)45-29(23-18-24(40)28(42)25(41)19-23)33(50)46-31(38(5,6)7)34(51)44-26(17-22-15-12-11-13-16-22)30(49)36(53)47-21-54-39(8,9)32(47)35(52)43-20-37(2,3)4/h11-13,15-16,18-19,26,29-32,49H,10,14,17,20-21H2,1-9H3,(H,43,52)(H,44,51)(H,45,48)(H,46,50)/t26-,29?,30-,31+,32+/m0/s1
InChIKeyDHQWYMSGHYBCIA-CTNLOHGGSA-N
MW777.95 g/mol
LogP4.52
Rot. Bonds14

About (4R)-3-[(2S,3S)-3-[[(2S)-2-[[2-(butanoylamino)-2-(3,4,5-trifluorophenyl)acetyl]amino]-3,3-dimethylbutanoyl]amino]-2-hydroxy-4-phenylbutanoyl]-N-(2,2-dimethylpropyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxamide

(4R)-3-[(2S,3S)-3-[[(2S)-2-[[2-(butanoylamino)-2-(3,4,5-trifluorophenyl)acetyl]amino]-3,3-dimethylbutanoyl]amino]-2-hydroxy-4-phenylbutanoyl]-N-(2,2-dimethylpropyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxamide (PubChem CID 118718114) has the molecular formula C39H54F3N5O6S and a molecular weight of 777.95 g/mol. Its IUPAC name is (4R)-3-[(2S,3S)-3-[[(2S)-2-[[2-(butanoylamino)-2-(3,4,5-trifluorophenyl)acetyl]amino]-3,3-dimethylbutanoyl]amino]-2-hydroxy-4-phenylbutanoyl]-N-(2,2-dimethylpropyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name(4R)-3-[(2S,3S)-3-[[(2S)-2-[[2-(butanoylamino)-2-(3,4,5-trifluorophenyl)acetyl]amino]-3,3-dimethylbutanoyl]amino]-2-hydroxy-4-phenylbutanoyl]-N-(2,2-dimethylpropyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
PubChem CID118718114
Molecular FormulaC39H54F3N5O6S
Molecular Weight777.95 g/mol
Exact Mass777.37
IUPAC Name(4R)-3-[(2S,3S)-3-[[(2S)-2-[[2-(butanoylamino)-2-(3,4,5-trifluorophenyl)acetyl]amino]-3,3-dimethylbutanoyl]amino]-2-hydroxy-4-phenylbutanoyl]-N-(2,2-dimethylpropyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
SMILESCCCC(=O)NC(C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NCC(C)(C)C)C(C)(C)C)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C39H54F3N5O6S/c1-10-14-27(48)45-29(23-18-24(40)28(42)25(41)19-23)33(50)46-31(38(5,6)7)34(51)44-26(17-22-15-12-11-13-16-22)30(49)36(53)47-21-54-39(8,9)32(47)35(52)43-20-37(2,3)4/h11-13,15-16,18-19,26,29-32,49H,10,14,17,20-21H2,1-9H3,(H,43,52)(H,44,51)(H,45,48)(H,46,50)/t26-,29?,30-,31+,32+/m0/s1
InChIKeyDHQWYMSGHYBCIA-CTNLOHGGSA-N
XLogP4.52
TPSA156.94 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500777.95
LogP ≤ 54.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze (4R)-3-[(2S,3S)-3-[[(2S)-2-[[2-(butanoylamino)-2-(3,4,5-trifluorophenyl)acetyl]amino]-3,3-dimethylbutanoyl]amino]-2-hydroxy-4-phenylbutanoyl]-N-(2,2-dimethylpropyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-3-[(2S,3S)-3-[[(2S)-2-[[2-(butanoylamino)-2-(3,4,5-trifluorophenyl)acetyl]amino]-3,3-dimethylbutanoyl]amino]-2-hydroxy-4-phenylbutanoyl]-N-(2,2-dimethylpropyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxamide?
The IUPAC name of (4R)-3-[(2S,3S)-3-[[(2S)-2-[[2-(butanoylamino)-2-(3,4,5-trifluorophenyl)acetyl]amino]-3,3-dimethylbutanoyl]amino]-2-hydroxy-4-phenylbutanoyl]-N-(2,2-dimethylpropyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxamide (CID 118718114) is (4R)-3-[(2S,3S)-3-[[(2S)-2-[[2-(butanoylamino)-2-(3,4,5-trifluorophenyl)acetyl]amino]-3,3-dimethylbutanoyl]amino]-2-hydroxy-4-phenylbutanoyl]-N-(2,2-dimethylpropyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for (4R)-3-[(2S,3S)-3-[[(2S)-2-[[2-(butanoylamino)-2-(3,4,5-trifluorophenyl)acetyl]amino]-3,3-dimethylbutanoyl]amino]-2-hydroxy-4-phenylbutanoyl]-N-(2,2-dimethylpropyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for (4R)-3-[(2S,3S)-3-[[(2S)-2-[[2-(butanoylamino)-2-(3,4,5-trifluorophenyl)acetyl]amino]-3,3-dimethylbutanoyl]amino]-2-hydroxy-4-phenylbutanoyl]-N-(2,2-dimethylpropyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxamide is CCCC(=O)NC(C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NCC(C)(C)C)C(C)(C)C)c1cc(F)c(F)c(F)c1.
What is the InChIKey of (4R)-3-[(2S,3S)-3-[[(2S)-2-[[2-(butanoylamino)-2-(3,4,5-trifluorophenyl)acetyl]amino]-3,3-dimethylbutanoyl]amino]-2-hydroxy-4-phenylbutanoyl]-N-(2,2-dimethylpropyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxamide?
The InChIKey is DHQWYMSGHYBCIA-CTNLOHGGSA-N. The full InChI is InChI=1S/C39H54F3N5O6S/c1-10-14-27(48)45-29(23-18-24(40)28(42)25(41)19-23)33(50)46-31(38(5,6)7)34(51)44-26(17-22-15-12-11-13-16-22)30(49)36(53)47-21-54-39(8,9)32(47)35(52)43-20-37(2,3)4/h11-13,15-16,18-19,26,29-32,49H,10,14,17,20-21H2,1-9H3,(H,43,52)(H,44,51)(H,45,48)(H,46,50)/t26-,29?,30-,31+,32+/m0/s1.
What are the key properties of (4R)-3-[(2S,3S)-3-[[(2S)-2-[[2-(butanoylamino)-2-(3,4,5-trifluorophenyl)acetyl]amino]-3,3-dimethylbutanoyl]amino]-2-hydroxy-4-phenylbutanoyl]-N-(2,2-dimethylpropyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxamide?
(4R)-3-[(2S,3S)-3-[[(2S)-2-[[2-(butanoylamino)-2-(3,4,5-trifluorophenyl)acetyl]amino]-3,3-dimethylbutanoyl]amino]-2-hydroxy-4-phenylbutanoyl]-N-(2,2-dimethylpropyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxamide has a molecular weight of 777.95 g/mol, XLogP of 4.52, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[(2S,3S)-3-[[(2S)-2-[[2-(butanoylamino)-2-(3,4,5-trifluorophenyl)acetyl]amino]-3,3-dimethylbutanoyl]amino]-2-hydroxy-4-phenylbutanoyl]-N-(2,2-dimethylpropyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 118718114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).