(3S)-3-[[(2S)-2-[4-[[3-[5-[(1S)-2-carboxy-1-[[(2R)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]ethyl]-3-pyridinyl]-6-fluoro-2,4-dimethylphenyl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2-chloro-6-methylphenyl)-3-pyridinyl]propanoic acid

C55H60ClFN6O8 — CID 146189911

IUPAC(3S)-3-[[(2S)-2-[4-[[3-[5-[(1S)-2-carboxy-1-[[(2R)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]ethyl]-3-pyridinyl]-6-fluoro-2,4-dimethylphenyl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2-chloro-6-methylphenyl)-3-pyridinyl]propanoic acid
SMILESCc1ccn([C@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)c2cncc(-c3c(C)cc(F)c(Cc4ccn([C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)c5cncc(-c6c(C)cccc6Cl)c5)c(=O)c4)c3C)c2)c(=O)c1
InChIInChI=1S/C55H60ClFN6O8/c1-30(2)16-46(62-14-12-32(5)18-48(62)64)54(70)60-44(24-50(66)67)37-22-39(28-58-26-37)52-34(7)19-43(57)41(35(52)8)20-36-13-15-63(49(65)21-36)47(17-31(3)4)55(71)61-45(25-51(68)69)38-23-40(29-59-27-38)53-33(6)10-9-11-42(53)56/h9-15,18-19,21-23,26-31,44-47H,16-17,20,24-25H2,1-8H3,(H,60,70)(H,61,71)(H,66,67)(H,68,69)/t44-,45-,46+,47-/m0/s1
InChIKeyOJSSCMVYIXHAFA-QPTIWWKZSA-N
MW987.57 g/mol
LogP9.59
Rot. Bonds20

About (3S)-3-[[(2S)-2-[4-[[3-[5-[(1S)-2-carboxy-1-[[(2R)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]ethyl]-3-pyridinyl]-6-fluoro-2,4-dimethylphenyl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2-chloro-6-methylphenyl)-3-pyridinyl]propanoic acid

(3S)-3-[[(2S)-2-[4-[[3-[5-[(1S)-2-carboxy-1-[[(2R)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]ethyl]-3-pyridinyl]-6-fluoro-2,4-dimethylphenyl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2-chloro-6-methylphenyl)-3-pyridinyl]propanoic acid (PubChem CID 146189911) has the molecular formula C55H60ClFN6O8 and a molecular weight of 987.57 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[4-[[3-[5-[(1S)-2-carboxy-1-[[(2R)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]ethyl]-3-pyridinyl]-6-fluoro-2,4-dimethylphenyl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2-chloro-6-methylphenyl)-3-pyridinyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-2-[4-[[3-[5-[(1S)-2-carboxy-1-[[(2R)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]ethyl]-3-pyridinyl]-6-fluoro-2,4-dimethylphenyl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2-chloro-6-methylphenyl)-3-pyridinyl]propanoic acid
PubChem CID146189911
Molecular FormulaC55H60ClFN6O8
Molecular Weight987.57 g/mol
Exact Mass986.41
IUPAC Name(3S)-3-[[(2S)-2-[4-[[3-[5-[(1S)-2-carboxy-1-[[(2R)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]ethyl]-3-pyridinyl]-6-fluoro-2,4-dimethylphenyl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2-chloro-6-methylphenyl)-3-pyridinyl]propanoic acid
SMILESCc1ccn([C@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)c2cncc(-c3c(C)cc(F)c(Cc4ccn([C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)c5cncc(-c6c(C)cccc6Cl)c5)c(=O)c4)c3C)c2)c(=O)c1
InChIInChI=1S/C55H60ClFN6O8/c1-30(2)16-46(62-14-12-32(5)18-48(62)64)54(70)60-44(24-50(66)67)37-22-39(28-58-26-37)52-34(7)19-43(57)41(35(52)8)20-36-13-15-63(49(65)21-36)47(17-31(3)4)55(71)61-45(25-51(68)69)38-23-40(29-59-27-38)53-33(6)10-9-11-42(53)56/h9-15,18-19,21-23,26-31,44-47H,16-17,20,24-25H2,1-8H3,(H,60,70)(H,61,71)(H,66,67)(H,68,69)/t44-,45-,46+,47-/m0/s1
InChIKeyOJSSCMVYIXHAFA-QPTIWWKZSA-N
XLogP9.59
TPSA202.58 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500987.57
LogP ≤ 59.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (3S)-3-[[(2S)-2-[4-[[3-[5-[(1S)-2-carboxy-1-[[(2R)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]ethyl]-3-pyridinyl]-6-fluoro-2,4-dimethylphenyl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2-chloro-6-methylphenyl)-3-pyridinyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-[4-[[3-[5-[(1S)-2-carboxy-1-[[(2R)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]ethyl]-3-pyridinyl]-6-fluoro-2,4-dimethylphenyl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2-chloro-6-methylphenyl)-3-pyridinyl]propanoic acid?
The IUPAC name of (3S)-3-[[(2S)-2-[4-[[3-[5-[(1S)-2-carboxy-1-[[(2R)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]ethyl]-3-pyridinyl]-6-fluoro-2,4-dimethylphenyl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2-chloro-6-methylphenyl)-3-pyridinyl]propanoic acid (CID 146189911) is (3S)-3-[[(2S)-2-[4-[[3-[5-[(1S)-2-carboxy-1-[[(2R)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]ethyl]-3-pyridinyl]-6-fluoro-2,4-dimethylphenyl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2-chloro-6-methylphenyl)-3-pyridinyl]propanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-2-[4-[[3-[5-[(1S)-2-carboxy-1-[[(2R)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]ethyl]-3-pyridinyl]-6-fluoro-2,4-dimethylphenyl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2-chloro-6-methylphenyl)-3-pyridinyl]propanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-2-[4-[[3-[5-[(1S)-2-carboxy-1-[[(2R)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]ethyl]-3-pyridinyl]-6-fluoro-2,4-dimethylphenyl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2-chloro-6-methylphenyl)-3-pyridinyl]propanoic acid is Cc1ccn([C@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)c2cncc(-c3c(C)cc(F)c(Cc4ccn([C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)c5cncc(-c6c(C)cccc6Cl)c5)c(=O)c4)c3C)c2)c(=O)c1.
What is the InChIKey of (3S)-3-[[(2S)-2-[4-[[3-[5-[(1S)-2-carboxy-1-[[(2R)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]ethyl]-3-pyridinyl]-6-fluoro-2,4-dimethylphenyl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2-chloro-6-methylphenyl)-3-pyridinyl]propanoic acid?
The InChIKey is OJSSCMVYIXHAFA-QPTIWWKZSA-N. The full InChI is InChI=1S/C55H60ClFN6O8/c1-30(2)16-46(62-14-12-32(5)18-48(62)64)54(70)60-44(24-50(66)67)37-22-39(28-58-26-37)52-34(7)19-43(57)41(35(52)8)20-36-13-15-63(49(65)21-36)47(17-31(3)4)55(71)61-45(25-51(68)69)38-23-40(29-59-27-38)53-33(6)10-9-11-42(53)56/h9-15,18-19,21-23,26-31,44-47H,16-17,20,24-25H2,1-8H3,(H,60,70)(H,61,71)(H,66,67)(H,68,69)/t44-,45-,46+,47-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-2-[4-[[3-[5-[(1S)-2-carboxy-1-[[(2R)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]ethyl]-3-pyridinyl]-6-fluoro-2,4-dimethylphenyl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2-chloro-6-methylphenyl)-3-pyridinyl]propanoic acid?
(3S)-3-[[(2S)-2-[4-[[3-[5-[(1S)-2-carboxy-1-[[(2R)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]ethyl]-3-pyridinyl]-6-fluoro-2,4-dimethylphenyl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2-chloro-6-methylphenyl)-3-pyridinyl]propanoic acid has a molecular weight of 987.57 g/mol, XLogP of 9.59, 20 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-2-[4-[[3-[5-[(1S)-2-carboxy-1-[[(2R)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]ethyl]-3-pyridinyl]-6-fluoro-2,4-dimethylphenyl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2-chloro-6-methylphenyl)-3-pyridinyl]propanoic acid is sourced from PubChem (CID 146189911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).