5-amino-6-[4-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]phenyl]-2-(1H-indol-3-ylmethyl)-4-oxohexanoic acid

C31H29N3O6S — CID 90948042

IUPAC5-amino-6-[4-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]phenyl]-2-(1H-indol-3-ylmethyl)-4-oxohexanoic acid
SMILESNC(Cc1ccc(Oc2ccc(Cc3sc(=O)[nH]c3O)cc2)cc1)C(=O)CC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C31H29N3O6S/c32-25(27(35)16-20(30(37)38)15-21-17-33-26-4-2-1-3-24(21)26)13-18-5-9-22(10-6-18)40-23-11-7-19(8-12-23)14-28-29(36)34-31(39)41-28/h1-12,17,20,25,33,36H,13-16,32H2,(H,34,39)(H,37,38)
InChIKeySWOJBUYFSZRUMJ-UHFFFAOYSA-N
MW571.66 g/mol
LogP4.78
Rot. Bonds12

About 5-amino-6-[4-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]phenyl]-2-(1H-indol-3-ylmethyl)-4-oxohexanoic acid

5-amino-6-[4-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]phenyl]-2-(1H-indol-3-ylmethyl)-4-oxohexanoic acid (PubChem CID 90948042) has the molecular formula C31H29N3O6S and a molecular weight of 571.66 g/mol. Its IUPAC name is 5-amino-6-[4-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]phenyl]-2-(1H-indol-3-ylmethyl)-4-oxohexanoic acid.

Molecular Properties

Compound Name5-amino-6-[4-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]phenyl]-2-(1H-indol-3-ylmethyl)-4-oxohexanoic acid
PubChem CID90948042
Molecular FormulaC31H29N3O6S
Molecular Weight571.66 g/mol
Exact Mass571.18
IUPAC Name5-amino-6-[4-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]phenyl]-2-(1H-indol-3-ylmethyl)-4-oxohexanoic acid
SMILESNC(Cc1ccc(Oc2ccc(Cc3sc(=O)[nH]c3O)cc2)cc1)C(=O)CC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C31H29N3O6S/c32-25(27(35)16-20(30(37)38)15-21-17-33-26-4-2-1-3-24(21)26)13-18-5-9-22(10-6-18)40-23-11-7-19(8-12-23)14-28-29(36)34-31(39)41-28/h1-12,17,20,25,33,36H,13-16,32H2,(H,34,39)(H,37,38)
InChIKeySWOJBUYFSZRUMJ-UHFFFAOYSA-N
XLogP4.78
TPSA158.50 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.66
LogP ≤ 54.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 5-amino-6-[4-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]phenyl]-2-(1H-indol-3-ylmethyl)-4-oxohexanoic acid with MolForge

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Related Compounds

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CID 11296072
(2R)-2-amino-3-[4-[(2S)-2-amino-3-[4-[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoyl]oxyphenyl]propanoic acid
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2-amino-3-(1H-indol-3-yl)propanoic acid;gold
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Frequently Asked Questions

What is the IUPAC name of 5-amino-6-[4-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]phenyl]-2-(1H-indol-3-ylmethyl)-4-oxohexanoic acid?
The IUPAC name of 5-amino-6-[4-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]phenyl]-2-(1H-indol-3-ylmethyl)-4-oxohexanoic acid (CID 90948042) is 5-amino-6-[4-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]phenyl]-2-(1H-indol-3-ylmethyl)-4-oxohexanoic acid.
What is the SMILES notation for 5-amino-6-[4-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]phenyl]-2-(1H-indol-3-ylmethyl)-4-oxohexanoic acid?
The canonical SMILES for 5-amino-6-[4-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]phenyl]-2-(1H-indol-3-ylmethyl)-4-oxohexanoic acid is NC(Cc1ccc(Oc2ccc(Cc3sc(=O)[nH]c3O)cc2)cc1)C(=O)CC(Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of 5-amino-6-[4-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]phenyl]-2-(1H-indol-3-ylmethyl)-4-oxohexanoic acid?
The InChIKey is SWOJBUYFSZRUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O6S/c32-25(27(35)16-20(30(37)38)15-21-17-33-26-4-2-1-3-24(21)26)13-18-5-9-22(10-6-18)40-23-11-7-19(8-12-23)14-28-29(36)34-31(39)41-28/h1-12,17,20,25,33,36H,13-16,32H2,(H,34,39)(H,37,38).
What are the key properties of 5-amino-6-[4-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]phenyl]-2-(1H-indol-3-ylmethyl)-4-oxohexanoic acid?
5-amino-6-[4-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]phenyl]-2-(1H-indol-3-ylmethyl)-4-oxohexanoic acid has a molecular weight of 571.66 g/mol, XLogP of 4.78, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-[4-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]phenyl]-2-(1H-indol-3-ylmethyl)-4-oxohexanoic acid is sourced from PubChem (CID 90948042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).