(2S)-3-[4-[2-[[(4-methyl-2-pyridinyl)amino]methyl]thiophen-3-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid

C30H31N3O3S — CID 46226902

IUPAC(2S)-3-[4-[2-[[(4-methyl-2-pyridinyl)amino]methyl]thiophen-3-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid
SMILESCc1ccnc(NCc2sccc2-c2ccc(C[C@H](NC(=O)c3c(C)cc(C)cc3C)C(=O)O)cc2)c1
InChIInChI=1S/C30H31N3O3S/c1-18-9-11-31-27(15-18)32-17-26-24(10-12-37-26)23-7-5-22(6-8-23)16-25(30(35)36)33-29(34)28-20(3)13-19(2)14-21(28)4/h5-15,25H,16-17H2,1-4H3,(H,31,32)(H,33,34)(H,35,36)/t25-/m0/s1
InChIKeyVXWPHQRTNDOPIH-VWLOTQADSA-N
MW513.66 g/mol
LogP6.08
Rot. Bonds9

About (2S)-3-[4-[2-[[(4-methyl-2-pyridinyl)amino]methyl]thiophen-3-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid

(2S)-3-[4-[2-[[(4-methyl-2-pyridinyl)amino]methyl]thiophen-3-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid (PubChem CID 46226902) has the molecular formula C30H31N3O3S and a molecular weight of 513.66 g/mol. Its IUPAC name is (2S)-3-[4-[2-[[(4-methyl-2-pyridinyl)amino]methyl]thiophen-3-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[2-[[(4-methyl-2-pyridinyl)amino]methyl]thiophen-3-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid
PubChem CID46226902
Molecular FormulaC30H31N3O3S
Molecular Weight513.66 g/mol
Exact Mass513.21
IUPAC Name(2S)-3-[4-[2-[[(4-methyl-2-pyridinyl)amino]methyl]thiophen-3-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid
SMILESCc1ccnc(NCc2sccc2-c2ccc(C[C@H](NC(=O)c3c(C)cc(C)cc3C)C(=O)O)cc2)c1
InChIInChI=1S/C30H31N3O3S/c1-18-9-11-31-27(15-18)32-17-26-24(10-12-37-26)23-7-5-22(6-8-23)16-25(30(35)36)33-29(34)28-20(3)13-19(2)14-21(28)4/h5-15,25H,16-17H2,1-4H3,(H,31,32)(H,33,34)(H,35,36)/t25-/m0/s1
InChIKeyVXWPHQRTNDOPIH-VWLOTQADSA-N
XLogP6.08
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.66
LogP ≤ 56.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[2-[[(4-methyl-2-pyridinyl)amino]methyl]thiophen-3-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid?
The IUPAC name of (2S)-3-[4-[2-[[(4-methyl-2-pyridinyl)amino]methyl]thiophen-3-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid (CID 46226902) is (2S)-3-[4-[2-[[(4-methyl-2-pyridinyl)amino]methyl]thiophen-3-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-[2-[[(4-methyl-2-pyridinyl)amino]methyl]thiophen-3-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-[2-[[(4-methyl-2-pyridinyl)amino]methyl]thiophen-3-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid is Cc1ccnc(NCc2sccc2-c2ccc(C[C@H](NC(=O)c3c(C)cc(C)cc3C)C(=O)O)cc2)c1.
What is the InChIKey of (2S)-3-[4-[2-[[(4-methyl-2-pyridinyl)amino]methyl]thiophen-3-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid?
The InChIKey is VXWPHQRTNDOPIH-VWLOTQADSA-N. The full InChI is InChI=1S/C30H31N3O3S/c1-18-9-11-31-27(15-18)32-17-26-24(10-12-37-26)23-7-5-22(6-8-23)16-25(30(35)36)33-29(34)28-20(3)13-19(2)14-21(28)4/h5-15,25H,16-17H2,1-4H3,(H,31,32)(H,33,34)(H,35,36)/t25-/m0/s1.
What are the key properties of (2S)-3-[4-[2-[[(4-methyl-2-pyridinyl)amino]methyl]thiophen-3-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid?
(2S)-3-[4-[2-[[(4-methyl-2-pyridinyl)amino]methyl]thiophen-3-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid has a molecular weight of 513.66 g/mol, XLogP of 6.08, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[2-[[(4-methyl-2-pyridinyl)amino]methyl]thiophen-3-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid is sourced from PubChem (CID 46226902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).