(2S)-2-[(3-bromo-1H-indole-2-carbonyl)amino]-4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-4-oxobutanoic acid

C27H20BrCl2N3O6 — CID 146366080

IUPAC(2S)-2-[(3-bromo-1H-indole-2-carbonyl)amino]-4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-4-oxobutanoic acid
SMILESO=C(NCc1cccc(O)c1)c1cc(Cl)c(C(=O)C[C@H](NC(=O)c2[nH]c3ccccc3c2Br)C(=O)O)c(Cl)c1
InChIInChI=1S/C27H20BrCl2N3O6/c28-23-16-6-1-2-7-19(16)32-24(23)26(37)33-20(27(38)39)11-21(35)22-17(29)9-14(10-18(22)30)25(36)31-12-13-4-3-5-15(34)8-13/h1-10,20,32,34H,11-12H2,(H,31,36)(H,33,37)(H,38,39)/t20-/m0/s1
InChIKeyHBSKXHGDBPSMMX-FQEVSTJZSA-N
MW633.28 g/mol
LogP5.33
Rot. Bonds9

About (2S)-2-[(3-bromo-1H-indole-2-carbonyl)amino]-4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-4-oxobutanoic acid

(2S)-2-[(3-bromo-1H-indole-2-carbonyl)amino]-4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-4-oxobutanoic acid (PubChem CID 146366080) has the molecular formula C27H20BrCl2N3O6 and a molecular weight of 633.28 g/mol. Its IUPAC name is (2S)-2-[(3-bromo-1H-indole-2-carbonyl)amino]-4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-bromo-1H-indole-2-carbonyl)amino]-4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-4-oxobutanoic acid
PubChem CID146366080
Molecular FormulaC27H20BrCl2N3O6
Molecular Weight633.28 g/mol
Exact Mass630.99
IUPAC Name(2S)-2-[(3-bromo-1H-indole-2-carbonyl)amino]-4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-4-oxobutanoic acid
SMILESO=C(NCc1cccc(O)c1)c1cc(Cl)c(C(=O)C[C@H](NC(=O)c2[nH]c3ccccc3c2Br)C(=O)O)c(Cl)c1
InChIInChI=1S/C27H20BrCl2N3O6/c28-23-16-6-1-2-7-19(16)32-24(23)26(37)33-20(27(38)39)11-21(35)22-17(29)9-14(10-18(22)30)25(36)31-12-13-4-3-5-15(34)8-13/h1-10,20,32,34H,11-12H2,(H,31,36)(H,33,37)(H,38,39)/t20-/m0/s1
InChIKeyHBSKXHGDBPSMMX-FQEVSTJZSA-N
XLogP5.33
TPSA148.59 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.28
LogP ≤ 55.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[(3-bromo-1H-indole-2-carbonyl)amino]-4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-bromo-1H-indole-2-carbonyl)amino]-4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-4-oxobutanoic acid?
The IUPAC name of (2S)-2-[(3-bromo-1H-indole-2-carbonyl)amino]-4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-4-oxobutanoic acid (CID 146366080) is (2S)-2-[(3-bromo-1H-indole-2-carbonyl)amino]-4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-[(3-bromo-1H-indole-2-carbonyl)amino]-4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-[(3-bromo-1H-indole-2-carbonyl)amino]-4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-4-oxobutanoic acid is O=C(NCc1cccc(O)c1)c1cc(Cl)c(C(=O)C[C@H](NC(=O)c2[nH]c3ccccc3c2Br)C(=O)O)c(Cl)c1.
What is the InChIKey of (2S)-2-[(3-bromo-1H-indole-2-carbonyl)amino]-4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-4-oxobutanoic acid?
The InChIKey is HBSKXHGDBPSMMX-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H20BrCl2N3O6/c28-23-16-6-1-2-7-19(16)32-24(23)26(37)33-20(27(38)39)11-21(35)22-17(29)9-14(10-18(22)30)25(36)31-12-13-4-3-5-15(34)8-13/h1-10,20,32,34H,11-12H2,(H,31,36)(H,33,37)(H,38,39)/t20-/m0/s1.
What are the key properties of (2S)-2-[(3-bromo-1H-indole-2-carbonyl)amino]-4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-4-oxobutanoic acid?
(2S)-2-[(3-bromo-1H-indole-2-carbonyl)amino]-4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-4-oxobutanoic acid has a molecular weight of 633.28 g/mol, XLogP of 5.33, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-bromo-1H-indole-2-carbonyl)amino]-4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-4-oxobutanoic acid is sourced from PubChem (CID 146366080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).