(2S)-2-[(4-benzamido-2,6-difluorobenzoyl)amino]-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]propanoic acid

C33H21ClF2N4O4 — CID 146614412

IUPAC(2S)-2-[(4-benzamido-2,6-difluorobenzoyl)amino]-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]propanoic acid
SMILESN#Cc1ccc(-c2ccc(C[C@H](NC(=O)c3c(F)cc(NC(=O)c4ccccc4)cc3F)C(=O)O)c3cccnc23)c(Cl)c1
InChIInChI=1S/C33H21ClF2N4O4/c34-25-13-18(17-37)8-10-23(25)24-11-9-20(22-7-4-12-38-30(22)24)14-28(33(43)44)40-32(42)29-26(35)15-21(16-27(29)36)39-31(41)19-5-2-1-3-6-19/h1-13,15-16,28H,14H2,(H,39,41)(H,40,42)(H,43,44)/t28-/m0/s1
InChIKeyLLUOXCRDSSJTMN-NDEPHWFRSA-N
MW611.00 g/mol
LogP6.38
Rot. Bonds8

About (2S)-2-[(4-benzamido-2,6-difluorobenzoyl)amino]-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]propanoic acid

(2S)-2-[(4-benzamido-2,6-difluorobenzoyl)amino]-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]propanoic acid (PubChem CID 146614412) has the molecular formula C33H21ClF2N4O4 and a molecular weight of 611.00 g/mol. Its IUPAC name is (2S)-2-[(4-benzamido-2,6-difluorobenzoyl)amino]-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-benzamido-2,6-difluorobenzoyl)amino]-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]propanoic acid
PubChem CID146614412
Molecular FormulaC33H21ClF2N4O4
Molecular Weight611.00 g/mol
Exact Mass610.12
IUPAC Name(2S)-2-[(4-benzamido-2,6-difluorobenzoyl)amino]-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]propanoic acid
SMILESN#Cc1ccc(-c2ccc(C[C@H](NC(=O)c3c(F)cc(NC(=O)c4ccccc4)cc3F)C(=O)O)c3cccnc23)c(Cl)c1
InChIInChI=1S/C33H21ClF2N4O4/c34-25-13-18(17-37)8-10-23(25)24-11-9-20(22-7-4-12-38-30(22)24)14-28(33(43)44)40-32(42)29-26(35)15-21(16-27(29)36)39-31(41)19-5-2-1-3-6-19/h1-13,15-16,28H,14H2,(H,39,41)(H,40,42)(H,43,44)/t28-/m0/s1
InChIKeyLLUOXCRDSSJTMN-NDEPHWFRSA-N
XLogP6.38
TPSA132.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.00
LogP ≤ 56.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-benzamido-2,6-difluorobenzoyl)amino]-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]propanoic acid?
The IUPAC name of (2S)-2-[(4-benzamido-2,6-difluorobenzoyl)amino]-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]propanoic acid (CID 146614412) is (2S)-2-[(4-benzamido-2,6-difluorobenzoyl)amino]-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[(4-benzamido-2,6-difluorobenzoyl)amino]-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]propanoic acid?
The canonical SMILES for (2S)-2-[(4-benzamido-2,6-difluorobenzoyl)amino]-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]propanoic acid is N#Cc1ccc(-c2ccc(C[C@H](NC(=O)c3c(F)cc(NC(=O)c4ccccc4)cc3F)C(=O)O)c3cccnc23)c(Cl)c1.
What is the InChIKey of (2S)-2-[(4-benzamido-2,6-difluorobenzoyl)amino]-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]propanoic acid?
The InChIKey is LLUOXCRDSSJTMN-NDEPHWFRSA-N. The full InChI is InChI=1S/C33H21ClF2N4O4/c34-25-13-18(17-37)8-10-23(25)24-11-9-20(22-7-4-12-38-30(22)24)14-28(33(43)44)40-32(42)29-26(35)15-21(16-27(29)36)39-31(41)19-5-2-1-3-6-19/h1-13,15-16,28H,14H2,(H,39,41)(H,40,42)(H,43,44)/t28-/m0/s1.
What are the key properties of (2S)-2-[(4-benzamido-2,6-difluorobenzoyl)amino]-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]propanoic acid?
(2S)-2-[(4-benzamido-2,6-difluorobenzoyl)amino]-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]propanoic acid has a molecular weight of 611.00 g/mol, XLogP of 6.38, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-benzamido-2,6-difluorobenzoyl)amino]-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]propanoic acid is sourced from PubChem (CID 146614412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).