(2S)-2-[[4-[5-[(2S)-2-carboxy-2-[(2,6-difluorobenzoyl)amino]ethyl]-8-[2-(cyclopropylmethoxy)-4,5-difluorophenyl]quinolin-3-yl]-2,6-difluorobenzoyl]amino]-3-[8-(3,5,6-trimethyl-2-pyridinyl)quinolin-5-yl]propanoic acid

C56H43F6N5O7 — CID 146614772

IUPAC(2S)-2-[[4-[5-[(2S)-2-carboxy-2-[(2,6-difluorobenzoyl)amino]ethyl]-8-[2-(cyclopropylmethoxy)-4,5-difluorophenyl]quinolin-3-yl]-2,6-difluorobenzoyl]amino]-3-[8-(3,5,6-trimethyl-2-pyridinyl)quinolin-5-yl]propanoic acid
SMILESCc1cc(C)c(-c2ccc(C[C@H](NC(=O)c3c(F)cc(-c4cnc5c(-c6cc(F)c(F)cc6OCC6CC6)ccc(C[C@H](NC(=O)c6c(F)cccc6F)C(=O)O)c5c4)cc3F)C(=O)O)c3cccnc23)nc1C
InChIInChI=1S/C56H43F6N5O7/c1-26-16-27(2)50(65-28(26)3)36-14-12-30(34-6-5-15-63-51(34)36)20-45(55(70)71)67-54(69)49-43(61)18-32(19-44(49)62)33-17-37-31(21-46(56(72)73)66-53(68)48-39(57)7-4-8-40(48)58)11-13-35(52(37)64-24-33)38-22-41(59)42(60)23-47(38)74-25-29-9-10-29/h4-8,11-19,22-24,29,45-46H,9-10,20-21,25H2,1-3H3,(H,66,68)(H,67,69)(H,70,71)(H,72,73)/t45-,46-/m0/s1
InChIKeyQGJXIJRNNAKEAS-ZYBCLOSLSA-N
MW1011.98 g/mol
LogP10.58
Rot. Bonds16

About (2S)-2-[[4-[5-[(2S)-2-carboxy-2-[(2,6-difluorobenzoyl)amino]ethyl]-8-[2-(cyclopropylmethoxy)-4,5-difluorophenyl]quinolin-3-yl]-2,6-difluorobenzoyl]amino]-3-[8-(3,5,6-trimethyl-2-pyridinyl)quinolin-5-yl]propanoic acid

(2S)-2-[[4-[5-[(2S)-2-carboxy-2-[(2,6-difluorobenzoyl)amino]ethyl]-8-[2-(cyclopropylmethoxy)-4,5-difluorophenyl]quinolin-3-yl]-2,6-difluorobenzoyl]amino]-3-[8-(3,5,6-trimethyl-2-pyridinyl)quinolin-5-yl]propanoic acid (PubChem CID 146614772) has the molecular formula C56H43F6N5O7 and a molecular weight of 1011.98 g/mol. Its IUPAC name is (2S)-2-[[4-[5-[(2S)-2-carboxy-2-[(2,6-difluorobenzoyl)amino]ethyl]-8-[2-(cyclopropylmethoxy)-4,5-difluorophenyl]quinolin-3-yl]-2,6-difluorobenzoyl]amino]-3-[8-(3,5,6-trimethyl-2-pyridinyl)quinolin-5-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[5-[(2S)-2-carboxy-2-[(2,6-difluorobenzoyl)amino]ethyl]-8-[2-(cyclopropylmethoxy)-4,5-difluorophenyl]quinolin-3-yl]-2,6-difluorobenzoyl]amino]-3-[8-(3,5,6-trimethyl-2-pyridinyl)quinolin-5-yl]propanoic acid
PubChem CID146614772
Molecular FormulaC56H43F6N5O7
Molecular Weight1011.98 g/mol
Exact Mass1011.31
IUPAC Name(2S)-2-[[4-[5-[(2S)-2-carboxy-2-[(2,6-difluorobenzoyl)amino]ethyl]-8-[2-(cyclopropylmethoxy)-4,5-difluorophenyl]quinolin-3-yl]-2,6-difluorobenzoyl]amino]-3-[8-(3,5,6-trimethyl-2-pyridinyl)quinolin-5-yl]propanoic acid
SMILESCc1cc(C)c(-c2ccc(C[C@H](NC(=O)c3c(F)cc(-c4cnc5c(-c6cc(F)c(F)cc6OCC6CC6)ccc(C[C@H](NC(=O)c6c(F)cccc6F)C(=O)O)c5c4)cc3F)C(=O)O)c3cccnc23)nc1C
InChIInChI=1S/C56H43F6N5O7/c1-26-16-27(2)50(65-28(26)3)36-14-12-30(34-6-5-15-63-51(34)36)20-45(55(70)71)67-54(69)49-43(61)18-32(19-44(49)62)33-17-37-31(21-46(56(72)73)66-53(68)48-39(57)7-4-8-40(48)58)11-13-35(52(37)64-24-33)38-22-41(59)42(60)23-47(38)74-25-29-9-10-29/h4-8,11-19,22-24,29,45-46H,9-10,20-21,25H2,1-3H3,(H,66,68)(H,67,69)(H,70,71)(H,72,73)/t45-,46-/m0/s1
InChIKeyQGJXIJRNNAKEAS-ZYBCLOSLSA-N
XLogP10.58
TPSA180.70 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001011.98
LogP ≤ 510.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[4-[5-[(2S)-2-carboxy-2-[(2,6-difluorobenzoyl)amino]ethyl]-8-[2-(cyclopropylmethoxy)-4,5-difluorophenyl]quinolin-3-yl]-2,6-difluorobenzoyl]amino]-3-[8-(3,5,6-trimethyl-2-pyridinyl)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-[2-(cyclopropylmethoxy)-4,5-difluorophenyl]quinolin-3-yl]-2,6-difluorobenzoyl]amino]-3-[8-(3,5,6-trimethyl-2-pyridinyl)quinolin-5-yl]propanoic acid?
The IUPAC name of (2S)-2-[[4-[5-[(2S)-2-carboxy-2-[(2,6-difluorobenzoyl)amino]ethyl]-8-[2-(cyclopropylmethoxy)-4,5-difluorophenyl]quinolin-3-yl]-2,6-difluorobenzoyl]amino]-3-[8-(3,5,6-trimethyl-2-pyridinyl)quinolin-5-yl]propanoic acid (CID 146614772) is (2S)-2-[[4-[5-[(2S)-2-carboxy-2-[(2,6-difluorobenzoyl)amino]ethyl]-8-[2-(cyclopropylmethoxy)-4,5-difluorophenyl]quinolin-3-yl]-2,6-difluorobenzoyl]amino]-3-[8-(3,5,6-trimethyl-2-pyridinyl)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-[2-(cyclopropylmethoxy)-4,5-difluorophenyl]quinolin-3-yl]-2,6-difluorobenzoyl]amino]-3-[8-(3,5,6-trimethyl-2-pyridinyl)quinolin-5-yl]propanoic acid?
The canonical SMILES for (2S)-2-[[4-[5-[(2S)-2-carboxy-2-[(2,6-difluorobenzoyl)amino]ethyl]-8-[2-(cyclopropylmethoxy)-4,5-difluorophenyl]quinolin-3-yl]-2,6-difluorobenzoyl]amino]-3-[8-(3,5,6-trimethyl-2-pyridinyl)quinolin-5-yl]propanoic acid is Cc1cc(C)c(-c2ccc(C[C@H](NC(=O)c3c(F)cc(-c4cnc5c(-c6cc(F)c(F)cc6OCC6CC6)ccc(C[C@H](NC(=O)c6c(F)cccc6F)C(=O)O)c5c4)cc3F)C(=O)O)c3cccnc23)nc1C.
What is the InChIKey of (2S)-2-[[4-[5-[(2S)-2-carboxy-2-[(2,6-difluorobenzoyl)amino]ethyl]-8-[2-(cyclopropylmethoxy)-4,5-difluorophenyl]quinolin-3-yl]-2,6-difluorobenzoyl]amino]-3-[8-(3,5,6-trimethyl-2-pyridinyl)quinolin-5-yl]propanoic acid?
The InChIKey is QGJXIJRNNAKEAS-ZYBCLOSLSA-N. The full InChI is InChI=1S/C56H43F6N5O7/c1-26-16-27(2)50(65-28(26)3)36-14-12-30(34-6-5-15-63-51(34)36)20-45(55(70)71)67-54(69)49-43(61)18-32(19-44(49)62)33-17-37-31(21-46(56(72)73)66-53(68)48-39(57)7-4-8-40(48)58)11-13-35(52(37)64-24-33)38-22-41(59)42(60)23-47(38)74-25-29-9-10-29/h4-8,11-19,22-24,29,45-46H,9-10,20-21,25H2,1-3H3,(H,66,68)(H,67,69)(H,70,71)(H,72,73)/t45-,46-/m0/s1.
What are the key properties of (2S)-2-[[4-[5-[(2S)-2-carboxy-2-[(2,6-difluorobenzoyl)amino]ethyl]-8-[2-(cyclopropylmethoxy)-4,5-difluorophenyl]quinolin-3-yl]-2,6-difluorobenzoyl]amino]-3-[8-(3,5,6-trimethyl-2-pyridinyl)quinolin-5-yl]propanoic acid?
(2S)-2-[[4-[5-[(2S)-2-carboxy-2-[(2,6-difluorobenzoyl)amino]ethyl]-8-[2-(cyclopropylmethoxy)-4,5-difluorophenyl]quinolin-3-yl]-2,6-difluorobenzoyl]amino]-3-[8-(3,5,6-trimethyl-2-pyridinyl)quinolin-5-yl]propanoic acid has a molecular weight of 1011.98 g/mol, XLogP of 10.58, 16 rotatable bonds, 4 hydrogen bond donors, and 8 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-[2-(cyclopropylmethoxy)-4,5-difluorophenyl]quinolin-3-yl]-2,6-difluorobenzoyl]amino]-3-[8-(3,5,6-trimethyl-2-pyridinyl)quinolin-5-yl]propanoic acid is sourced from PubChem (CID 146614772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).