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

C54H56Cl2FN5O8 — CID 146189844

IUPAC(3S)-3-[[2-[4-[[3-[5-[(1S)-2-carboxy-1-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]ethyl]-3-pyridinyl]-4-fluoro-2-methylphenyl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(2,6-dichlorophenyl)phenyl]propanoic acid
SMILESCc1ccn(C(CC(C)C)C(=O)N[C@@H](CC(=O)O)c2cncc(-c3c(F)ccc(Cc4ccn(C(CC(C)C)C(=O)N[C@@H](CC(=O)O)c5cccc(-c6c(Cl)cccc6Cl)c5)c(=O)c4)c3C)c2)c(=O)c1
InChIInChI=1S/C54H56Cl2FN5O8/c1-30(2)19-45(61-17-15-32(5)21-47(61)63)54(70)60-44(27-50(67)68)38-25-39(29-58-28-38)51-33(6)35(13-14-42(51)57)22-34-16-18-62(48(64)23-34)46(20-31(3)4)53(69)59-43(26-49(65)66)36-9-7-10-37(24-36)52-40(55)11-8-12-41(52)56/h7-18,21,23-25,28-31,43-46H,19-20,22,26-27H2,1-6H3,(H,59,69)(H,60,70)(H,65,66)(H,67,68)/t43-,44-,45?,46?/m0/s1
InChIKeyZKMPEUWIMOIRIF-CCJNPDPQSA-N
MW992.97 g/mol
LogP10.23
Rot. Bonds20

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

(3S)-3-[[2-[4-[[3-[5-[(1S)-2-carboxy-1-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]ethyl]-3-pyridinyl]-4-fluoro-2-methylphenyl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(2,6-dichlorophenyl)phenyl]propanoic acid (PubChem CID 146189844) has the molecular formula C54H56Cl2FN5O8 and a molecular weight of 992.97 g/mol. Its IUPAC name is (3S)-3-[[2-[4-[[3-[5-[(1S)-2-carboxy-1-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]ethyl]-3-pyridinyl]-4-fluoro-2-methylphenyl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(2,6-dichlorophenyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-[[2-[4-[[3-[5-[(1S)-2-carboxy-1-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]ethyl]-3-pyridinyl]-4-fluoro-2-methylphenyl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(2,6-dichlorophenyl)phenyl]propanoic acid
PubChem CID146189844
Molecular FormulaC54H56Cl2FN5O8
Molecular Weight992.97 g/mol
Exact Mass991.35
IUPAC Name(3S)-3-[[2-[4-[[3-[5-[(1S)-2-carboxy-1-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]ethyl]-3-pyridinyl]-4-fluoro-2-methylphenyl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(2,6-dichlorophenyl)phenyl]propanoic acid
SMILESCc1ccn(C(CC(C)C)C(=O)N[C@@H](CC(=O)O)c2cncc(-c3c(F)ccc(Cc4ccn(C(CC(C)C)C(=O)N[C@@H](CC(=O)O)c5cccc(-c6c(Cl)cccc6Cl)c5)c(=O)c4)c3C)c2)c(=O)c1
InChIInChI=1S/C54H56Cl2FN5O8/c1-30(2)19-45(61-17-15-32(5)21-47(61)63)54(70)60-44(27-50(67)68)38-25-39(29-58-28-38)51-33(6)35(13-14-42(51)57)22-34-16-18-62(48(64)23-34)46(20-31(3)4)53(69)59-43(26-49(65)66)36-9-7-10-37(24-36)52-40(55)11-8-12-41(52)56/h7-18,21,23-25,28-31,43-46H,19-20,22,26-27H2,1-6H3,(H,59,69)(H,60,70)(H,65,66)(H,67,68)/t43-,44-,45?,46?/m0/s1
InChIKeyZKMPEUWIMOIRIF-CCJNPDPQSA-N
XLogP10.23
TPSA189.69 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500992.97
LogP ≤ 510.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-[4-[[3-[5-[(1S)-2-carboxy-1-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]ethyl]-3-pyridinyl]-4-fluoro-2-methylphenyl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(2,6-dichlorophenyl)phenyl]propanoic acid?
The IUPAC name of (3S)-3-[[2-[4-[[3-[5-[(1S)-2-carboxy-1-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]ethyl]-3-pyridinyl]-4-fluoro-2-methylphenyl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(2,6-dichlorophenyl)phenyl]propanoic acid (CID 146189844) is (3S)-3-[[2-[4-[[3-[5-[(1S)-2-carboxy-1-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]ethyl]-3-pyridinyl]-4-fluoro-2-methylphenyl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(2,6-dichlorophenyl)phenyl]propanoic acid.
What is the SMILES notation for (3S)-3-[[2-[4-[[3-[5-[(1S)-2-carboxy-1-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]ethyl]-3-pyridinyl]-4-fluoro-2-methylphenyl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(2,6-dichlorophenyl)phenyl]propanoic acid?
The canonical SMILES for (3S)-3-[[2-[4-[[3-[5-[(1S)-2-carboxy-1-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]ethyl]-3-pyridinyl]-4-fluoro-2-methylphenyl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(2,6-dichlorophenyl)phenyl]propanoic acid is Cc1ccn(C(CC(C)C)C(=O)N[C@@H](CC(=O)O)c2cncc(-c3c(F)ccc(Cc4ccn(C(CC(C)C)C(=O)N[C@@H](CC(=O)O)c5cccc(-c6c(Cl)cccc6Cl)c5)c(=O)c4)c3C)c2)c(=O)c1.
What is the InChIKey of (3S)-3-[[2-[4-[[3-[5-[(1S)-2-carboxy-1-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]ethyl]-3-pyridinyl]-4-fluoro-2-methylphenyl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(2,6-dichlorophenyl)phenyl]propanoic acid?
The InChIKey is ZKMPEUWIMOIRIF-CCJNPDPQSA-N. The full InChI is InChI=1S/C54H56Cl2FN5O8/c1-30(2)19-45(61-17-15-32(5)21-47(61)63)54(70)60-44(27-50(67)68)38-25-39(29-58-28-38)51-33(6)35(13-14-42(51)57)22-34-16-18-62(48(64)23-34)46(20-31(3)4)53(69)59-43(26-49(65)66)36-9-7-10-37(24-36)52-40(55)11-8-12-41(52)56/h7-18,21,23-25,28-31,43-46H,19-20,22,26-27H2,1-6H3,(H,59,69)(H,60,70)(H,65,66)(H,67,68)/t43-,44-,45?,46?/m0/s1.
What are the key properties of (3S)-3-[[2-[4-[[3-[5-[(1S)-2-carboxy-1-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]ethyl]-3-pyridinyl]-4-fluoro-2-methylphenyl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(2,6-dichlorophenyl)phenyl]propanoic acid?
(3S)-3-[[2-[4-[[3-[5-[(1S)-2-carboxy-1-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]ethyl]-3-pyridinyl]-4-fluoro-2-methylphenyl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(2,6-dichlorophenyl)phenyl]propanoic acid has a molecular weight of 992.97 g/mol, XLogP of 10.23, 20 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-[4-[[3-[5-[(1S)-2-carboxy-1-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]ethyl]-3-pyridinyl]-4-fluoro-2-methylphenyl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(2,6-dichlorophenyl)phenyl]propanoic acid is sourced from PubChem (CID 146189844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).