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

C27H20Cl2FN3O6 — CID 146366081

IUPAC(2S)-4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-2-[(3-fluoro-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid
SMILESO=C(NCc1cccc(O)c1)c1cc(Cl)c(C(=O)C[C@H](NC(=O)c2[nH]c3ccccc3c2F)C(=O)O)c(Cl)c1
InChIInChI=1S/C27H20Cl2FN3O6/c28-17-9-14(25(36)31-12-13-4-3-5-15(34)8-13)10-18(29)22(17)21(35)11-20(27(38)39)33-26(37)24-23(30)16-6-1-2-7-19(16)32-24/h1-10,20,32,34H,11-12H2,(H,31,36)(H,33,37)(H,38,39)/t20-/m0/s1
InChIKeyAPBQCMDUFJLBEC-FQEVSTJZSA-N
MW572.38 g/mol
LogP4.71
Rot. Bonds9

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

(2S)-4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-2-[(3-fluoro-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid (PubChem CID 146366081) has the molecular formula C27H20Cl2FN3O6 and a molecular weight of 572.38 g/mol. Its IUPAC name is (2S)-4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-2-[(3-fluoro-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-2-[(3-fluoro-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid
PubChem CID146366081
Molecular FormulaC27H20Cl2FN3O6
Molecular Weight572.38 g/mol
Exact Mass571.07
IUPAC Name(2S)-4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-2-[(3-fluoro-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid
SMILESO=C(NCc1cccc(O)c1)c1cc(Cl)c(C(=O)C[C@H](NC(=O)c2[nH]c3ccccc3c2F)C(=O)O)c(Cl)c1
InChIInChI=1S/C27H20Cl2FN3O6/c28-17-9-14(25(36)31-12-13-4-3-5-15(34)8-13)10-18(29)22(17)21(35)11-20(27(38)39)33-26(37)24-23(30)16-6-1-2-7-19(16)32-24/h1-10,20,32,34H,11-12H2,(H,31,36)(H,33,37)(H,38,39)/t20-/m0/s1
InChIKeyAPBQCMDUFJLBEC-FQEVSTJZSA-N
XLogP4.71
TPSA148.59 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.38
LogP ≤ 54.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-2-[(3-fluoro-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-2-[(3-fluoro-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid (CID 146366081) is (2S)-4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-2-[(3-fluoro-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-2-[(3-fluoro-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-2-[(3-fluoro-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid is O=C(NCc1cccc(O)c1)c1cc(Cl)c(C(=O)C[C@H](NC(=O)c2[nH]c3ccccc3c2F)C(=O)O)c(Cl)c1.
What is the InChIKey of (2S)-4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-2-[(3-fluoro-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid?
The InChIKey is APBQCMDUFJLBEC-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H20Cl2FN3O6/c28-17-9-14(25(36)31-12-13-4-3-5-15(34)8-13)10-18(29)22(17)21(35)11-20(27(38)39)33-26(37)24-23(30)16-6-1-2-7-19(16)32-24/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)-4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-2-[(3-fluoro-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid?
(2S)-4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-2-[(3-fluoro-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid has a molecular weight of 572.38 g/mol, XLogP of 4.71, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-2-[(3-fluoro-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 146366081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).