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

C33H35Cl2N5O5S — CID 58985026

IUPAC3-[2-[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-(3-ethoxyazetidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid
SMILESCCOC1CN([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/C33H35Cl2N5O5S/c1-3-45-21-16-39(17-21)20-12-29(33-36-14-22(46-33)8-9-31(42)43)40(15-20)30(41)11-19-10-26(35)27(13-25(19)34)37-32(44)24-18-38(2)28-7-5-4-6-23(24)28/h4-7,10,13-14,18,20-21,29H,3,8-9,11-12,15-17H2,1-2H3,(H,37,44)(H,42,43)/t20-,29-/m0/s1
InChIKeyNPLOOHRLXIXTFQ-WRONEBCDSA-N
MW684.65 g/mol
LogP5.82
Rot. Bonds11

About 3-[2-[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-(3-ethoxyazetidin-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-ethoxyazetidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid (PubChem CID 58985026) has the molecular formula C33H35Cl2N5O5S and a molecular weight of 684.65 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-ethoxyazetidin-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-ethoxyazetidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid
PubChem CID58985026
Molecular FormulaC33H35Cl2N5O5S
Molecular Weight684.65 g/mol
Exact Mass683.17
IUPAC Name3-[2-[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-(3-ethoxyazetidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid
SMILESCCOC1CN([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/C33H35Cl2N5O5S/c1-3-45-21-16-39(17-21)20-12-29(33-36-14-22(46-33)8-9-31(42)43)40(15-20)30(41)11-19-10-26(35)27(13-25(19)34)37-32(44)24-18-38(2)28-7-5-4-6-23(24)28/h4-7,10,13-14,18,20-21,29H,3,8-9,11-12,15-17H2,1-2H3,(H,37,44)(H,42,43)/t20-,29-/m0/s1
InChIKeyNPLOOHRLXIXTFQ-WRONEBCDSA-N
XLogP5.82
TPSA117.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.65
LogP ≤ 55.82
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-ethoxyazetidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid with MolForge

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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-ethoxyazetidin-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-ethoxyazetidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid (CID 58985026) is 3-[2-[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-(3-ethoxyazetidin-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-ethoxyazetidin-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-ethoxyazetidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid is CCOC1CN([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-ethoxyazetidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid?
The InChIKey is NPLOOHRLXIXTFQ-WRONEBCDSA-N. The full InChI is InChI=1S/C33H35Cl2N5O5S/c1-3-45-21-16-39(17-21)20-12-29(33-36-14-22(46-33)8-9-31(42)43)40(15-20)30(41)11-19-10-26(35)27(13-25(19)34)37-32(44)24-18-38(2)28-7-5-4-6-23(24)28/h4-7,10,13-14,18,20-21,29H,3,8-9,11-12,15-17H2,1-2H3,(H,37,44)(H,42,43)/t20-,29-/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-ethoxyazetidin-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-ethoxyazetidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid has a molecular weight of 684.65 g/mol, XLogP of 5.82, 11 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-ethoxyazetidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid is sourced from PubChem (CID 58985026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).