(4R)-4-methyl-N-[(2S)-1-(methylamino)-1-oxobutan-2-yl]-2-[(4S)-4-methyl-2-[(4S)-4-methyl-2-(2-phenylethyl)-5H-1,3-thiazol-4-yl]-5H-1,3-thiazol-4-yl]-5H-1,3-thiazole-4-carboxamide

C26H35N5O2S3 — CID 10053163

IUPAC(4R)-4-methyl-N-[(2S)-1-(methylamino)-1-oxobutan-2-yl]-2-[(4S)-4-methyl-2-[(4S)-4-methyl-2-(2-phenylethyl)-5H-1,3-thiazol-4-yl]-5H-1,3-thiazol-4-yl]-5H-1,3-thiazole-4-carboxamide
SMILESCC[C@H](NC(=O)[C@]1(C)CSC([C@]2(C)CSC([C@]3(C)CSC(CCc4ccccc4)=N3)=N2)=N1)C(=O)NC
InChIInChI=1S/C26H35N5O2S3/c1-6-18(20(32)27-5)28-21(33)24(2)14-35-23(30-24)26(4)16-36-22(31-26)25(3)15-34-19(29-25)13-12-17-10-8-7-9-11-17/h7-11,18H,6,12-16H2,1-5H3,(H,27,32)(H,28,33)/t18-,24-,25-,26-/m0/s1
InChIKeyRXOTXVVXXBCPAM-UZTPZCRESA-N
MW545.80 g/mol
LogP3.97
Rot. Bonds9

About (4R)-4-methyl-N-[(2S)-1-(methylamino)-1-oxobutan-2-yl]-2-[(4S)-4-methyl-2-[(4S)-4-methyl-2-(2-phenylethyl)-5H-1,3-thiazol-4-yl]-5H-1,3-thiazol-4-yl]-5H-1,3-thiazole-4-carboxamide

(4R)-4-methyl-N-[(2S)-1-(methylamino)-1-oxobutan-2-yl]-2-[(4S)-4-methyl-2-[(4S)-4-methyl-2-(2-phenylethyl)-5H-1,3-thiazol-4-yl]-5H-1,3-thiazol-4-yl]-5H-1,3-thiazole-4-carboxamide (PubChem CID 10053163) has the molecular formula C26H35N5O2S3 and a molecular weight of 545.80 g/mol. Its IUPAC name is (4R)-4-methyl-N-[(2S)-1-(methylamino)-1-oxobutan-2-yl]-2-[(4S)-4-methyl-2-[(4S)-4-methyl-2-(2-phenylethyl)-5H-1,3-thiazol-4-yl]-5H-1,3-thiazol-4-yl]-5H-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name(4R)-4-methyl-N-[(2S)-1-(methylamino)-1-oxobutan-2-yl]-2-[(4S)-4-methyl-2-[(4S)-4-methyl-2-(2-phenylethyl)-5H-1,3-thiazol-4-yl]-5H-1,3-thiazol-4-yl]-5H-1,3-thiazole-4-carboxamide
PubChem CID10053163
Molecular FormulaC26H35N5O2S3
Molecular Weight545.80 g/mol
Exact Mass545.20
IUPAC Name(4R)-4-methyl-N-[(2S)-1-(methylamino)-1-oxobutan-2-yl]-2-[(4S)-4-methyl-2-[(4S)-4-methyl-2-(2-phenylethyl)-5H-1,3-thiazol-4-yl]-5H-1,3-thiazol-4-yl]-5H-1,3-thiazole-4-carboxamide
SMILESCC[C@H](NC(=O)[C@]1(C)CSC([C@]2(C)CSC([C@]3(C)CSC(CCc4ccccc4)=N3)=N2)=N1)C(=O)NC
InChIInChI=1S/C26H35N5O2S3/c1-6-18(20(32)27-5)28-21(33)24(2)14-35-23(30-24)26(4)16-36-22(31-26)25(3)15-34-19(29-25)13-12-17-10-8-7-9-11-17/h7-11,18H,6,12-16H2,1-5H3,(H,27,32)(H,28,33)/t18-,24-,25-,26-/m0/s1
InChIKeyRXOTXVVXXBCPAM-UZTPZCRESA-N
XLogP3.97
TPSA95.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.80
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (4R)-4-methyl-N-[(2S)-1-(methylamino)-1-oxobutan-2-yl]-2-[(4S)-4-methyl-2-[(4S)-4-methyl-2-(2-phenylethyl)-5H-1,3-thiazol-4-yl]-5H-1,3-thiazol-4-yl]-5H-1,3-thiazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-methyl-N-[(2S)-1-(methylamino)-1-oxobutan-2-yl]-2-[(4S)-4-methyl-2-[(4S)-4-methyl-2-(2-phenylethyl)-5H-1,3-thiazol-4-yl]-5H-1,3-thiazol-4-yl]-5H-1,3-thiazole-4-carboxamide?
The IUPAC name of (4R)-4-methyl-N-[(2S)-1-(methylamino)-1-oxobutan-2-yl]-2-[(4S)-4-methyl-2-[(4S)-4-methyl-2-(2-phenylethyl)-5H-1,3-thiazol-4-yl]-5H-1,3-thiazol-4-yl]-5H-1,3-thiazole-4-carboxamide (CID 10053163) is (4R)-4-methyl-N-[(2S)-1-(methylamino)-1-oxobutan-2-yl]-2-[(4S)-4-methyl-2-[(4S)-4-methyl-2-(2-phenylethyl)-5H-1,3-thiazol-4-yl]-5H-1,3-thiazol-4-yl]-5H-1,3-thiazole-4-carboxamide.
What is the SMILES notation for (4R)-4-methyl-N-[(2S)-1-(methylamino)-1-oxobutan-2-yl]-2-[(4S)-4-methyl-2-[(4S)-4-methyl-2-(2-phenylethyl)-5H-1,3-thiazol-4-yl]-5H-1,3-thiazol-4-yl]-5H-1,3-thiazole-4-carboxamide?
The canonical SMILES for (4R)-4-methyl-N-[(2S)-1-(methylamino)-1-oxobutan-2-yl]-2-[(4S)-4-methyl-2-[(4S)-4-methyl-2-(2-phenylethyl)-5H-1,3-thiazol-4-yl]-5H-1,3-thiazol-4-yl]-5H-1,3-thiazole-4-carboxamide is CC[C@H](NC(=O)[C@]1(C)CSC([C@]2(C)CSC([C@]3(C)CSC(CCc4ccccc4)=N3)=N2)=N1)C(=O)NC.
What is the InChIKey of (4R)-4-methyl-N-[(2S)-1-(methylamino)-1-oxobutan-2-yl]-2-[(4S)-4-methyl-2-[(4S)-4-methyl-2-(2-phenylethyl)-5H-1,3-thiazol-4-yl]-5H-1,3-thiazol-4-yl]-5H-1,3-thiazole-4-carboxamide?
The InChIKey is RXOTXVVXXBCPAM-UZTPZCRESA-N. The full InChI is InChI=1S/C26H35N5O2S3/c1-6-18(20(32)27-5)28-21(33)24(2)14-35-23(30-24)26(4)16-36-22(31-26)25(3)15-34-19(29-25)13-12-17-10-8-7-9-11-17/h7-11,18H,6,12-16H2,1-5H3,(H,27,32)(H,28,33)/t18-,24-,25-,26-/m0/s1.
What are the key properties of (4R)-4-methyl-N-[(2S)-1-(methylamino)-1-oxobutan-2-yl]-2-[(4S)-4-methyl-2-[(4S)-4-methyl-2-(2-phenylethyl)-5H-1,3-thiazol-4-yl]-5H-1,3-thiazol-4-yl]-5H-1,3-thiazole-4-carboxamide?
(4R)-4-methyl-N-[(2S)-1-(methylamino)-1-oxobutan-2-yl]-2-[(4S)-4-methyl-2-[(4S)-4-methyl-2-(2-phenylethyl)-5H-1,3-thiazol-4-yl]-5H-1,3-thiazol-4-yl]-5H-1,3-thiazole-4-carboxamide has a molecular weight of 545.80 g/mol, XLogP of 3.97, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-methyl-N-[(2S)-1-(methylamino)-1-oxobutan-2-yl]-2-[(4S)-4-methyl-2-[(4S)-4-methyl-2-(2-phenylethyl)-5H-1,3-thiazol-4-yl]-5H-1,3-thiazol-4-yl]-5H-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 10053163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).