3-[2-[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid

C34H37Cl2N5O5S — CID 58984859

IUPAC3-[2-[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid
SMILESC[C@@H]1CN([C@H]2C[C@@H](c3ncc(CCC(=O)O)s3)N(C(=O)Cc3cc(Cl)c(NC(=O)c4cn(C)c5ccccc45)cc3Cl)C2)C[C@H](C)O1
InChIInChI=1S/C34H37Cl2N5O5S/c1-19-15-40(16-20(2)46-19)22-12-30(34-37-14-23(47-34)8-9-32(43)44)41(17-22)31(42)11-21-10-27(36)28(13-26(21)35)38-33(45)25-18-39(3)29-7-5-4-6-24(25)29/h4-7,10,13-14,18-20,22,30H,8-9,11-12,15-17H2,1-3H3,(H,38,45)(H,43,44)/t19-,20+,22-,30-/m0/s1
InChIKeyFBWSCLGNOLHFJJ-PSQCMTEESA-N
MW698.67 g/mol
LogP6.20
Rot. Bonds9

About 3-[2-[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-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-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid (PubChem CID 58984859) has the molecular formula C34H37Cl2N5O5S and a molecular weight of 698.67 g/mol. Its IUPAC name is 3-[2-[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-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-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid
PubChem CID58984859
Molecular FormulaC34H37Cl2N5O5S
Molecular Weight698.67 g/mol
Exact Mass697.19
IUPAC Name3-[2-[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid
SMILESC[C@@H]1CN([C@H]2C[C@@H](c3ncc(CCC(=O)O)s3)N(C(=O)Cc3cc(Cl)c(NC(=O)c4cn(C)c5ccccc45)cc3Cl)C2)C[C@H](C)O1
InChIInChI=1S/C34H37Cl2N5O5S/c1-19-15-40(16-20(2)46-19)22-12-30(34-37-14-23(47-34)8-9-32(43)44)41(17-22)31(42)11-21-10-27(36)28(13-26(21)35)38-33(45)25-18-39(3)29-7-5-4-6-24(25)29/h4-7,10,13-14,18-20,22,30H,8-9,11-12,15-17H2,1-3H3,(H,38,45)(H,43,44)/t19-,20+,22-,30-/m0/s1
InChIKeyFBWSCLGNOLHFJJ-PSQCMTEESA-N
XLogP6.20
TPSA117.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.67
LogP ≤ 56.20
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-[(2S,6R)-2,6-dimethylmorpholin-4-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-[(2S,6R)-2,6-dimethylmorpholin-4-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-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid (CID 58984859) is 3-[2-[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-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-[(2S,6R)-2,6-dimethylmorpholin-4-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-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid is C[C@@H]1CN([C@H]2C[C@@H](c3ncc(CCC(=O)O)s3)N(C(=O)Cc3cc(Cl)c(NC(=O)c4cn(C)c5ccccc45)cc3Cl)C2)C[C@H](C)O1.
What is the InChIKey of 3-[2-[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid?
The InChIKey is FBWSCLGNOLHFJJ-PSQCMTEESA-N. The full InChI is InChI=1S/C34H37Cl2N5O5S/c1-19-15-40(16-20(2)46-19)22-12-30(34-37-14-23(47-34)8-9-32(43)44)41(17-22)31(42)11-21-10-27(36)28(13-26(21)35)38-33(45)25-18-39(3)29-7-5-4-6-24(25)29/h4-7,10,13-14,18-20,22,30H,8-9,11-12,15-17H2,1-3H3,(H,38,45)(H,43,44)/t19-,20+,22-,30-/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-[(2S,6R)-2,6-dimethylmorpholin-4-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-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid has a molecular weight of 698.67 g/mol, XLogP of 6.20, 9 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-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid is sourced from PubChem (CID 58984859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).