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

C55H32ClF7N6O7 — CID 146615311

IUPAC(2S)-2-[[4-[5-[(2S)-2-carboxy-2-[(2,6-difluorobenzoyl)amino]ethyl]-8-(5-fluoroquinolin-8-yl)quinolin-3-yl]-3-(difluoromethoxy)-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(-c4cnc5c(-c6ccc(F)c7cccnc67)ccc(C[C@H](NC(=O)c6c(F)cccc6F)C(=O)O)c5c4)c(OC(F)F)c3F)C(=O)O)c3cccnc23)c(Cl)c1
InChIInChI=1S/C55H32ClF7N6O7/c56-37-18-25(23-64)8-11-30(37)31-12-9-26(29-4-2-16-65-47(29)31)20-42(53(72)73)69-52(71)45-41(60)22-36(50(46(45)61)76-55(62)63)28-19-35-27(21-43(54(74)75)68-51(70)44-39(58)6-1-7-40(44)59)10-13-32(49(35)67-24-28)33-14-15-38(57)34-5-3-17-66-48(33)34/h1-19,22,24,42-43,55H,20-21H2,(H,68,70)(H,69,71)(H,72,73)(H,74,75)/t42-,43-/m0/s1
InChIKeyWGYKEFDVUUWIIL-MJPWBCPGSA-N
MW1057.33 g/mol
LogP11.01
Rot. Bonds15

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

(2S)-2-[[4-[5-[(2S)-2-carboxy-2-[(2,6-difluorobenzoyl)amino]ethyl]-8-(5-fluoroquinolin-8-yl)quinolin-3-yl]-3-(difluoromethoxy)-2,6-difluorobenzoyl]amino]-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]propanoic acid (PubChem CID 146615311) has the molecular formula C55H32ClF7N6O7 and a molecular weight of 1057.33 g/mol. Its IUPAC name is (2S)-2-[[4-[5-[(2S)-2-carboxy-2-[(2,6-difluorobenzoyl)amino]ethyl]-8-(5-fluoroquinolin-8-yl)quinolin-3-yl]-3-(difluoromethoxy)-2,6-difluorobenzoyl]amino]-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[5-[(2S)-2-carboxy-2-[(2,6-difluorobenzoyl)amino]ethyl]-8-(5-fluoroquinolin-8-yl)quinolin-3-yl]-3-(difluoromethoxy)-2,6-difluorobenzoyl]amino]-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]propanoic acid
PubChem CID146615311
Molecular FormulaC55H32ClF7N6O7
Molecular Weight1057.33 g/mol
Exact Mass1056.19
IUPAC Name(2S)-2-[[4-[5-[(2S)-2-carboxy-2-[(2,6-difluorobenzoyl)amino]ethyl]-8-(5-fluoroquinolin-8-yl)quinolin-3-yl]-3-(difluoromethoxy)-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(-c4cnc5c(-c6ccc(F)c7cccnc67)ccc(C[C@H](NC(=O)c6c(F)cccc6F)C(=O)O)c5c4)c(OC(F)F)c3F)C(=O)O)c3cccnc23)c(Cl)c1
InChIInChI=1S/C55H32ClF7N6O7/c56-37-18-25(23-64)8-11-30(37)31-12-9-26(29-4-2-16-65-47(29)31)20-42(53(72)73)69-52(71)45-41(60)22-36(50(46(45)61)76-55(62)63)28-19-35-27(21-43(54(74)75)68-51(70)44-39(58)6-1-7-40(44)59)10-13-32(49(35)67-24-28)33-14-15-38(57)34-5-3-17-66-48(33)34/h1-19,22,24,42-43,55H,20-21H2,(H,68,70)(H,69,71)(H,72,73)(H,74,75)/t42-,43-/m0/s1
InChIKeyWGYKEFDVUUWIIL-MJPWBCPGSA-N
XLogP11.01
TPSA204.49 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001057.33
LogP ≤ 511.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[[4-[5-[(2S)-2-carboxy-2-[(2,6-difluorobenzoyl)amino]ethyl]-8-(5-fluoroquinolin-8-yl)quinolin-3-yl]-3-(difluoromethoxy)-2,6-difluorobenzoyl]amino]-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[5-[(2S)-2-carboxy-2-[(2,6-difluorobenzoyl)amino]ethyl]-8-(5-fluoroquinolin-8-yl)quinolin-3-yl]-3-(difluoromethoxy)-2,6-difluorobenzoyl]amino]-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]propanoic acid?
The IUPAC name of (2S)-2-[[4-[5-[(2S)-2-carboxy-2-[(2,6-difluorobenzoyl)amino]ethyl]-8-(5-fluoroquinolin-8-yl)quinolin-3-yl]-3-(difluoromethoxy)-2,6-difluorobenzoyl]amino]-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]propanoic acid (CID 146615311) is (2S)-2-[[4-[5-[(2S)-2-carboxy-2-[(2,6-difluorobenzoyl)amino]ethyl]-8-(5-fluoroquinolin-8-yl)quinolin-3-yl]-3-(difluoromethoxy)-2,6-difluorobenzoyl]amino]-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[[4-[5-[(2S)-2-carboxy-2-[(2,6-difluorobenzoyl)amino]ethyl]-8-(5-fluoroquinolin-8-yl)quinolin-3-yl]-3-(difluoromethoxy)-2,6-difluorobenzoyl]amino]-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]propanoic acid?
The canonical SMILES for (2S)-2-[[4-[5-[(2S)-2-carboxy-2-[(2,6-difluorobenzoyl)amino]ethyl]-8-(5-fluoroquinolin-8-yl)quinolin-3-yl]-3-(difluoromethoxy)-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(-c4cnc5c(-c6ccc(F)c7cccnc67)ccc(C[C@H](NC(=O)c6c(F)cccc6F)C(=O)O)c5c4)c(OC(F)F)c3F)C(=O)O)c3cccnc23)c(Cl)c1.
What is the InChIKey of (2S)-2-[[4-[5-[(2S)-2-carboxy-2-[(2,6-difluorobenzoyl)amino]ethyl]-8-(5-fluoroquinolin-8-yl)quinolin-3-yl]-3-(difluoromethoxy)-2,6-difluorobenzoyl]amino]-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]propanoic acid?
The InChIKey is WGYKEFDVUUWIIL-MJPWBCPGSA-N. The full InChI is InChI=1S/C55H32ClF7N6O7/c56-37-18-25(23-64)8-11-30(37)31-12-9-26(29-4-2-16-65-47(29)31)20-42(53(72)73)69-52(71)45-41(60)22-36(50(46(45)61)76-55(62)63)28-19-35-27(21-43(54(74)75)68-51(70)44-39(58)6-1-7-40(44)59)10-13-32(49(35)67-24-28)33-14-15-38(57)34-5-3-17-66-48(33)34/h1-19,22,24,42-43,55H,20-21H2,(H,68,70)(H,69,71)(H,72,73)(H,74,75)/t42-,43-/m0/s1.
What are the key properties of (2S)-2-[[4-[5-[(2S)-2-carboxy-2-[(2,6-difluorobenzoyl)amino]ethyl]-8-(5-fluoroquinolin-8-yl)quinolin-3-yl]-3-(difluoromethoxy)-2,6-difluorobenzoyl]amino]-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]propanoic acid?
(2S)-2-[[4-[5-[(2S)-2-carboxy-2-[(2,6-difluorobenzoyl)amino]ethyl]-8-(5-fluoroquinolin-8-yl)quinolin-3-yl]-3-(difluoromethoxy)-2,6-difluorobenzoyl]amino]-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]propanoic acid has a molecular weight of 1057.33 g/mol, XLogP of 11.01, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[5-[(2S)-2-carboxy-2-[(2,6-difluorobenzoyl)amino]ethyl]-8-(5-fluoroquinolin-8-yl)quinolin-3-yl]-3-(difluoromethoxy)-2,6-difluorobenzoyl]amino]-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]propanoic acid is sourced from PubChem (CID 146615311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).