(2S)-2-[[6-(5-bromo-1H-indol-3-yl)-6-(4-methoxyphenyl)-4-oxohexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C30H29BrN2O6 — CID 44569152

IUPAC(2S)-2-[[6-(5-bromo-1H-indol-3-yl)-6-(4-methoxyphenyl)-4-oxohexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESCOc1ccc(C(CC(=O)CCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)c2c[nH]c3ccc(Br)cc23)cc1
InChIInChI=1S/C30H29BrN2O6/c1-39-23-10-4-19(5-11-23)24(26-17-32-27-12-6-20(31)15-25(26)27)16-22(35)9-13-29(36)33-28(30(37)38)14-18-2-7-21(34)8-3-18/h2-8,10-12,15,17,24,28,32,34H,9,13-14,16H2,1H3,(H,33,36)(H,37,38)/t24?,28-/m0/s1
InChIKeyNLJLPRWWXZXRMN-AZKKKJBWSA-N
MW593.47 g/mol
LogP5.33
Rot. Bonds12

About (2S)-2-[[6-(5-bromo-1H-indol-3-yl)-6-(4-methoxyphenyl)-4-oxohexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

(2S)-2-[[6-(5-bromo-1H-indol-3-yl)-6-(4-methoxyphenyl)-4-oxohexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 44569152) has the molecular formula C30H29BrN2O6 and a molecular weight of 593.47 g/mol. Its IUPAC name is (2S)-2-[[6-(5-bromo-1H-indol-3-yl)-6-(4-methoxyphenyl)-4-oxohexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[6-(5-bromo-1H-indol-3-yl)-6-(4-methoxyphenyl)-4-oxohexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
PubChem CID44569152
Molecular FormulaC30H29BrN2O6
Molecular Weight593.47 g/mol
Exact Mass592.12
IUPAC Name(2S)-2-[[6-(5-bromo-1H-indol-3-yl)-6-(4-methoxyphenyl)-4-oxohexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESCOc1ccc(C(CC(=O)CCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)c2c[nH]c3ccc(Br)cc23)cc1
InChIInChI=1S/C30H29BrN2O6/c1-39-23-10-4-19(5-11-23)24(26-17-32-27-12-6-20(31)15-25(26)27)16-22(35)9-13-29(36)33-28(30(37)38)14-18-2-7-21(34)8-3-18/h2-8,10-12,15,17,24,28,32,34H,9,13-14,16H2,1H3,(H,33,36)(H,37,38)/t24?,28-/m0/s1
InChIKeyNLJLPRWWXZXRMN-AZKKKJBWSA-N
XLogP5.33
TPSA128.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.47
LogP ≤ 55.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6-(5-bromo-1H-indol-3-yl)-6-(4-methoxyphenyl)-4-oxohexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-[[6-(5-bromo-1H-indol-3-yl)-6-(4-methoxyphenyl)-4-oxohexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 44569152) is (2S)-2-[[6-(5-bromo-1H-indol-3-yl)-6-(4-methoxyphenyl)-4-oxohexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[[6-(5-bromo-1H-indol-3-yl)-6-(4-methoxyphenyl)-4-oxohexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[[6-(5-bromo-1H-indol-3-yl)-6-(4-methoxyphenyl)-4-oxohexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is COc1ccc(C(CC(=O)CCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)c2c[nH]c3ccc(Br)cc23)cc1.
What is the InChIKey of (2S)-2-[[6-(5-bromo-1H-indol-3-yl)-6-(4-methoxyphenyl)-4-oxohexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is NLJLPRWWXZXRMN-AZKKKJBWSA-N. The full InChI is InChI=1S/C30H29BrN2O6/c1-39-23-10-4-19(5-11-23)24(26-17-32-27-12-6-20(31)15-25(26)27)16-22(35)9-13-29(36)33-28(30(37)38)14-18-2-7-21(34)8-3-18/h2-8,10-12,15,17,24,28,32,34H,9,13-14,16H2,1H3,(H,33,36)(H,37,38)/t24?,28-/m0/s1.
What are the key properties of (2S)-2-[[6-(5-bromo-1H-indol-3-yl)-6-(4-methoxyphenyl)-4-oxohexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
(2S)-2-[[6-(5-bromo-1H-indol-3-yl)-6-(4-methoxyphenyl)-4-oxohexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 593.47 g/mol, XLogP of 5.33, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[6-(5-bromo-1H-indol-3-yl)-6-(4-methoxyphenyl)-4-oxohexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 44569152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).