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

C33H21ClF2N4O5 — CID 146566966

IUPAC(2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(phenoxycarbonylamino)benzoyl]amino]propanoic acid
SMILESN#Cc1ccc(-c2ccc(C[C@H](NC(=O)c3c(F)cc(NC(=O)Oc4ccccc4)cc3F)C(=O)O)c3cccnc23)c(Cl)c1
InChIInChI=1S/C33H21ClF2N4O5/c34-25-13-18(17-37)8-10-23(25)24-11-9-19(22-7-4-12-38-30(22)24)14-28(32(42)43)40-31(41)29-26(35)15-20(16-27(29)36)39-33(44)45-21-5-2-1-3-6-21/h1-13,15-16,28H,14H2,(H,39,44)(H,40,41)(H,42,43)/t28-/m0/s1
InChIKeyNEYHOYPJPKRUIZ-NDEPHWFRSA-N
MW627.00 g/mol
LogP6.74
Rot. Bonds8

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

(2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(phenoxycarbonylamino)benzoyl]amino]propanoic acid (PubChem CID 146566966) has the molecular formula C33H21ClF2N4O5 and a molecular weight of 627.00 g/mol. Its IUPAC name is (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(phenoxycarbonylamino)benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(phenoxycarbonylamino)benzoyl]amino]propanoic acid
PubChem CID146566966
Molecular FormulaC33H21ClF2N4O5
Molecular Weight627.00 g/mol
Exact Mass626.12
IUPAC Name(2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(phenoxycarbonylamino)benzoyl]amino]propanoic acid
SMILESN#Cc1ccc(-c2ccc(C[C@H](NC(=O)c3c(F)cc(NC(=O)Oc4ccccc4)cc3F)C(=O)O)c3cccnc23)c(Cl)c1
InChIInChI=1S/C33H21ClF2N4O5/c34-25-13-18(17-37)8-10-23(25)24-11-9-19(22-7-4-12-38-30(22)24)14-28(32(42)43)40-31(41)29-26(35)15-20(16-27(29)36)39-33(44)45-21-5-2-1-3-6-21/h1-13,15-16,28H,14H2,(H,39,44)(H,40,41)(H,42,43)/t28-/m0/s1
InChIKeyNEYHOYPJPKRUIZ-NDEPHWFRSA-N
XLogP6.74
TPSA141.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.00
LogP ≤ 56.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(phenoxycarbonylamino)benzoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(phenoxycarbonylamino)benzoyl]amino]propanoic acid (CID 146566966) is (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(phenoxycarbonylamino)benzoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(phenoxycarbonylamino)benzoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(phenoxycarbonylamino)benzoyl]amino]propanoic acid is N#Cc1ccc(-c2ccc(C[C@H](NC(=O)c3c(F)cc(NC(=O)Oc4ccccc4)cc3F)C(=O)O)c3cccnc23)c(Cl)c1.
What is the InChIKey of (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(phenoxycarbonylamino)benzoyl]amino]propanoic acid?
The InChIKey is NEYHOYPJPKRUIZ-NDEPHWFRSA-N. The full InChI is InChI=1S/C33H21ClF2N4O5/c34-25-13-18(17-37)8-10-23(25)24-11-9-19(22-7-4-12-38-30(22)24)14-28(32(42)43)40-31(41)29-26(35)15-20(16-27(29)36)39-33(44)45-21-5-2-1-3-6-21/h1-13,15-16,28H,14H2,(H,39,44)(H,40,41)(H,42,43)/t28-/m0/s1.
What are the key properties of (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(phenoxycarbonylamino)benzoyl]amino]propanoic acid?
(2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(phenoxycarbonylamino)benzoyl]amino]propanoic acid has a molecular weight of 627.00 g/mol, XLogP of 6.74, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(phenoxycarbonylamino)benzoyl]amino]propanoic acid is sourced from PubChem (CID 146566966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).