3-[2-[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-(3-methoxyazetidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid

C32H33Cl2N5O5S — CID 58984831

IUPAC3-[2-[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-(3-methoxyazetidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid
SMILESCOC1CN([C@H]2C[C@@H](c3ncc(CCC(=O)O)s3)N(C(=O)Cc3cc(Cl)c(NC(=O)c4cn(C)c5ccccc45)cc3Cl)C2)C1
InChIInChI=1S/C32H33Cl2N5O5S/c1-37-17-23(22-5-3-4-6-27(22)37)31(43)36-26-12-24(33)18(9-25(26)34)10-29(40)39-14-19(38-15-20(16-38)44-2)11-28(39)32-35-13-21(45-32)7-8-30(41)42/h3-6,9,12-13,17,19-20,28H,7-8,10-11,14-16H2,1-2H3,(H,36,43)(H,41,42)/t19-,28-/m0/s1
InChIKeyZPQZPWAYTOUZSH-VKGTZQKMSA-N
MW670.62 g/mol
LogP5.43
Rot. Bonds10

About 3-[2-[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-(3-methoxyazetidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid

3-[2-[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-(3-methoxyazetidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid (PubChem CID 58984831) has the molecular formula C32H33Cl2N5O5S and a molecular weight of 670.62 g/mol. Its IUPAC name is 3-[2-[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-(3-methoxyazetidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-(3-methoxyazetidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid
PubChem CID58984831
Molecular FormulaC32H33Cl2N5O5S
Molecular Weight670.62 g/mol
Exact Mass669.16
IUPAC Name3-[2-[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-(3-methoxyazetidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid
SMILESCOC1CN([C@H]2C[C@@H](c3ncc(CCC(=O)O)s3)N(C(=O)Cc3cc(Cl)c(NC(=O)c4cn(C)c5ccccc45)cc3Cl)C2)C1
InChIInChI=1S/C32H33Cl2N5O5S/c1-37-17-23(22-5-3-4-6-27(22)37)31(43)36-26-12-24(33)18(9-25(26)34)10-29(40)39-14-19(38-15-20(16-38)44-2)11-28(39)32-35-13-21(45-32)7-8-30(41)42/h3-6,9,12-13,17,19-20,28H,7-8,10-11,14-16H2,1-2H3,(H,36,43)(H,41,42)/t19-,28-/m0/s1
InChIKeyZPQZPWAYTOUZSH-VKGTZQKMSA-N
XLogP5.43
TPSA117.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.62
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[2-[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-(3-methoxyazetidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-(3-methoxyazetidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid?
The IUPAC name of 3-[2-[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-(3-methoxyazetidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid (CID 58984831) is 3-[2-[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-(3-methoxyazetidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[2-[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-(3-methoxyazetidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid?
The canonical SMILES for 3-[2-[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-(3-methoxyazetidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid is COC1CN([C@H]2C[C@@H](c3ncc(CCC(=O)O)s3)N(C(=O)Cc3cc(Cl)c(NC(=O)c4cn(C)c5ccccc45)cc3Cl)C2)C1.
What is the InChIKey of 3-[2-[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-(3-methoxyazetidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid?
The InChIKey is ZPQZPWAYTOUZSH-VKGTZQKMSA-N. The full InChI is InChI=1S/C32H33Cl2N5O5S/c1-37-17-23(22-5-3-4-6-27(22)37)31(43)36-26-12-24(33)18(9-25(26)34)10-29(40)39-14-19(38-15-20(16-38)44-2)11-28(39)32-35-13-21(45-32)7-8-30(41)42/h3-6,9,12-13,17,19-20,28H,7-8,10-11,14-16H2,1-2H3,(H,36,43)(H,41,42)/t19-,28-/m0/s1.
What are the key properties of 3-[2-[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-(3-methoxyazetidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid?
3-[2-[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-(3-methoxyazetidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid has a molecular weight of 670.62 g/mol, XLogP of 5.43, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-(3-methoxyazetidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid is sourced from PubChem (CID 58984831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).