4-[3,3-dimethyl-4-[[2-[3-[4-[[methyl-[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]amino]methyl]phenyl]phenyl]thiophen-3-yl]amino]-4-oxobutoxy]-4-methylpentanoic acid

C39H47N3O5S — CID 171554057

IUPAC4-[3,3-dimethyl-4-[[2-[3-[4-[[methyl-[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]amino]methyl]phenyl]phenyl]thiophen-3-yl]amino]-4-oxobutoxy]-4-methylpentanoic acid
SMILESCNC(=O)[C@H](c1ccccc1)N(C)Cc1ccc(-c2cccc(-c3sccc3NC(=O)C(C)(C)CCOC(C)(C)CCC(=O)O)c2)cc1
InChIInChI=1S/C39H47N3O5S/c1-38(2,22-23-47-39(3,4)21-19-33(43)44)37(46)41-32-20-24-48-35(32)31-14-10-13-30(25-31)28-17-15-27(16-18-28)26-42(6)34(36(45)40-5)29-11-8-7-9-12-29/h7-18,20,24-25,34H,19,21-23,26H2,1-6H3,(H,40,45)(H,41,46)(H,43,44)/t34-/m0/s1
InChIKeyRZTQLUQVSTVXOH-UMSFTDKQSA-N
MW669.89 g/mol
LogP8.02
Rot. Bonds16

About 4-[3,3-dimethyl-4-[[2-[3-[4-[[methyl-[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]amino]methyl]phenyl]phenyl]thiophen-3-yl]amino]-4-oxobutoxy]-4-methylpentanoic acid

4-[3,3-dimethyl-4-[[2-[3-[4-[[methyl-[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]amino]methyl]phenyl]phenyl]thiophen-3-yl]amino]-4-oxobutoxy]-4-methylpentanoic acid (PubChem CID 171554057) has the molecular formula C39H47N3O5S and a molecular weight of 669.89 g/mol. Its IUPAC name is 4-[3,3-dimethyl-4-[[2-[3-[4-[[methyl-[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]amino]methyl]phenyl]phenyl]thiophen-3-yl]amino]-4-oxobutoxy]-4-methylpentanoic acid.

Molecular Properties

Compound Name4-[3,3-dimethyl-4-[[2-[3-[4-[[methyl-[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]amino]methyl]phenyl]phenyl]thiophen-3-yl]amino]-4-oxobutoxy]-4-methylpentanoic acid
PubChem CID171554057
Molecular FormulaC39H47N3O5S
Molecular Weight669.89 g/mol
Exact Mass669.32
IUPAC Name4-[3,3-dimethyl-4-[[2-[3-[4-[[methyl-[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]amino]methyl]phenyl]phenyl]thiophen-3-yl]amino]-4-oxobutoxy]-4-methylpentanoic acid
SMILESCNC(=O)[C@H](c1ccccc1)N(C)Cc1ccc(-c2cccc(-c3sccc3NC(=O)C(C)(C)CCOC(C)(C)CCC(=O)O)c2)cc1
InChIInChI=1S/C39H47N3O5S/c1-38(2,22-23-47-39(3,4)21-19-33(43)44)37(46)41-32-20-24-48-35(32)31-14-10-13-30(25-31)28-17-15-27(16-18-28)26-42(6)34(36(45)40-5)29-11-8-7-9-12-29/h7-18,20,24-25,34H,19,21-23,26H2,1-6H3,(H,40,45)(H,41,46)(H,43,44)/t34-/m0/s1
InChIKeyRZTQLUQVSTVXOH-UMSFTDKQSA-N
XLogP8.02
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.89
LogP ≤ 58.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[3,3-dimethyl-4-[[2-[3-[4-[[methyl-[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]amino]methyl]phenyl]phenyl]thiophen-3-yl]amino]-4-oxobutoxy]-4-methylpentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3,3-dimethyl-4-[[2-[3-[4-[[methyl-[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]amino]methyl]phenyl]phenyl]thiophen-3-yl]amino]-4-oxobutoxy]-4-methylpentanoic acid?
The IUPAC name of 4-[3,3-dimethyl-4-[[2-[3-[4-[[methyl-[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]amino]methyl]phenyl]phenyl]thiophen-3-yl]amino]-4-oxobutoxy]-4-methylpentanoic acid (CID 171554057) is 4-[3,3-dimethyl-4-[[2-[3-[4-[[methyl-[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]amino]methyl]phenyl]phenyl]thiophen-3-yl]amino]-4-oxobutoxy]-4-methylpentanoic acid.
What is the SMILES notation for 4-[3,3-dimethyl-4-[[2-[3-[4-[[methyl-[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]amino]methyl]phenyl]phenyl]thiophen-3-yl]amino]-4-oxobutoxy]-4-methylpentanoic acid?
The canonical SMILES for 4-[3,3-dimethyl-4-[[2-[3-[4-[[methyl-[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]amino]methyl]phenyl]phenyl]thiophen-3-yl]amino]-4-oxobutoxy]-4-methylpentanoic acid is CNC(=O)[C@H](c1ccccc1)N(C)Cc1ccc(-c2cccc(-c3sccc3NC(=O)C(C)(C)CCOC(C)(C)CCC(=O)O)c2)cc1.
What is the InChIKey of 4-[3,3-dimethyl-4-[[2-[3-[4-[[methyl-[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]amino]methyl]phenyl]phenyl]thiophen-3-yl]amino]-4-oxobutoxy]-4-methylpentanoic acid?
The InChIKey is RZTQLUQVSTVXOH-UMSFTDKQSA-N. The full InChI is InChI=1S/C39H47N3O5S/c1-38(2,22-23-47-39(3,4)21-19-33(43)44)37(46)41-32-20-24-48-35(32)31-14-10-13-30(25-31)28-17-15-27(16-18-28)26-42(6)34(36(45)40-5)29-11-8-7-9-12-29/h7-18,20,24-25,34H,19,21-23,26H2,1-6H3,(H,40,45)(H,41,46)(H,43,44)/t34-/m0/s1.
What are the key properties of 4-[3,3-dimethyl-4-[[2-[3-[4-[[methyl-[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]amino]methyl]phenyl]phenyl]thiophen-3-yl]amino]-4-oxobutoxy]-4-methylpentanoic acid?
4-[3,3-dimethyl-4-[[2-[3-[4-[[methyl-[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]amino]methyl]phenyl]phenyl]thiophen-3-yl]amino]-4-oxobutoxy]-4-methylpentanoic acid has a molecular weight of 669.89 g/mol, XLogP of 8.02, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,3-dimethyl-4-[[2-[3-[4-[[methyl-[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]amino]methyl]phenyl]phenyl]thiophen-3-yl]amino]-4-oxobutoxy]-4-methylpentanoic acid is sourced from PubChem (CID 171554057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).