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

C32H30BrN3O5 — CID 44569153

IUPAC(2S)-2-[[6-(5-bromo-1H-indol-3-yl)-6-(4-methoxyphenyl)-4-oxohexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCOc1ccc(C(CC(=O)CCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c2c[nH]c3ccc(Br)cc23)cc1
InChIInChI=1S/C32H30BrN3O5/c1-41-23-10-6-19(7-11-23)25(27-18-35-29-12-8-21(33)15-26(27)29)16-22(37)9-13-31(38)36-30(32(39)40)14-20-17-34-28-5-3-2-4-24(20)28/h2-8,10-12,15,17-18,25,30,34-35H,9,13-14,16H2,1H3,(H,36,38)(H,39,40)/t25?,30-/m0/s1
InChIKeyMILPIFQRSNRRSK-QNGSWNHHSA-N
MW616.51 g/mol
LogP6.10
Rot. Bonds12

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

(2S)-2-[[6-(5-bromo-1H-indol-3-yl)-6-(4-methoxyphenyl)-4-oxohexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 44569153) has the molecular formula C32H30BrN3O5 and a molecular weight of 616.51 g/mol. Its IUPAC name is (2S)-2-[[6-(5-bromo-1H-indol-3-yl)-6-(4-methoxyphenyl)-4-oxohexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[6-(5-bromo-1H-indol-3-yl)-6-(4-methoxyphenyl)-4-oxohexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID44569153
Molecular FormulaC32H30BrN3O5
Molecular Weight616.51 g/mol
Exact Mass615.14
IUPAC Name(2S)-2-[[6-(5-bromo-1H-indol-3-yl)-6-(4-methoxyphenyl)-4-oxohexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCOc1ccc(C(CC(=O)CCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c2c[nH]c3ccc(Br)cc23)cc1
InChIInChI=1S/C32H30BrN3O5/c1-41-23-10-6-19(7-11-23)25(27-18-35-29-12-8-21(33)15-26(27)29)16-22(37)9-13-31(38)36-30(32(39)40)14-20-17-34-28-5-3-2-4-24(20)28/h2-8,10-12,15,17-18,25,30,34-35H,9,13-14,16H2,1H3,(H,36,38)(H,39,40)/t25?,30-/m0/s1
InChIKeyMILPIFQRSNRRSK-QNGSWNHHSA-N
XLogP6.10
TPSA124.28 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.51
LogP ≤ 56.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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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-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-[[6-(5-bromo-1H-indol-3-yl)-6-(4-methoxyphenyl)-4-oxohexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 44569153) is (2S)-2-[[6-(5-bromo-1H-indol-3-yl)-6-(4-methoxyphenyl)-4-oxohexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[6-(5-bromo-1H-indol-3-yl)-6-(4-methoxyphenyl)-4-oxohexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[6-(5-bromo-1H-indol-3-yl)-6-(4-methoxyphenyl)-4-oxohexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is COc1ccc(C(CC(=O)CCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)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-(1H-indol-3-yl)propanoic acid?
The InChIKey is MILPIFQRSNRRSK-QNGSWNHHSA-N. The full InChI is InChI=1S/C32H30BrN3O5/c1-41-23-10-6-19(7-11-23)25(27-18-35-29-12-8-21(33)15-26(27)29)16-22(37)9-13-31(38)36-30(32(39)40)14-20-17-34-28-5-3-2-4-24(20)28/h2-8,10-12,15,17-18,25,30,34-35H,9,13-14,16H2,1H3,(H,36,38)(H,39,40)/t25?,30-/m0/s1.
What are the key properties of (2S)-2-[[6-(5-bromo-1H-indol-3-yl)-6-(4-methoxyphenyl)-4-oxohexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
(2S)-2-[[6-(5-bromo-1H-indol-3-yl)-6-(4-methoxyphenyl)-4-oxohexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 616.51 g/mol, XLogP of 6.10, 12 rotatable bonds, 4 hydrogen bond donors, and 4 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-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 44569153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).