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

C53H55Cl2FN6O8 — CID 155082813

IUPAC(3S)-3-[5-[3-[[1-[1-[[(1S)-2-carboxy-1-[5-(2,6-dichlorophenyl)-3-pyridinyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-2-oxo-4-pyridinyl]methyl]-6-fluoro-2-methylphenyl]-3-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]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)c5cncc(-c6c(Cl)cccc6Cl)c5)c(=O)c4)c3C)c2)c(=O)c1
InChIInChI=1S/C53H55Cl2FN6O8/c1-29(2)16-44(61-14-12-31(5)18-46(61)63)52(69)59-42(23-48(65)66)35-21-37(27-57-25-35)50-32(6)34(10-11-41(50)56)19-33-13-15-62(47(64)20-33)45(17-30(3)4)53(70)60-43(24-49(67)68)36-22-38(28-58-26-36)51-39(54)8-7-9-40(51)55/h7-15,18,20-22,25-30,42-45H,16-17,19,23-24H2,1-6H3,(H,59,69)(H,60,70)(H,65,66)(H,67,68)/t42-,43-,44?,45?/m0/s1
InChIKeyAJBWOMCXMAXOJN-BREBOGHISA-N
MW993.96 g/mol
LogP9.63
Rot. Bonds20

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

(3S)-3-[5-[3-[[1-[1-[[(1S)-2-carboxy-1-[5-(2,6-dichlorophenyl)-3-pyridinyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-2-oxo-4-pyridinyl]methyl]-6-fluoro-2-methylphenyl]-3-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid (PubChem CID 155082813) has the molecular formula C53H55Cl2FN6O8 and a molecular weight of 993.96 g/mol. Its IUPAC name is (3S)-3-[5-[3-[[1-[1-[[(1S)-2-carboxy-1-[5-(2,6-dichlorophenyl)-3-pyridinyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-2-oxo-4-pyridinyl]methyl]-6-fluoro-2-methylphenyl]-3-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-[5-[3-[[1-[1-[[(1S)-2-carboxy-1-[5-(2,6-dichlorophenyl)-3-pyridinyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-2-oxo-4-pyridinyl]methyl]-6-fluoro-2-methylphenyl]-3-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid
PubChem CID155082813
Molecular FormulaC53H55Cl2FN6O8
Molecular Weight993.96 g/mol
Exact Mass992.34
IUPAC Name(3S)-3-[5-[3-[[1-[1-[[(1S)-2-carboxy-1-[5-(2,6-dichlorophenyl)-3-pyridinyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-2-oxo-4-pyridinyl]methyl]-6-fluoro-2-methylphenyl]-3-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]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)c5cncc(-c6c(Cl)cccc6Cl)c5)c(=O)c4)c3C)c2)c(=O)c1
InChIInChI=1S/C53H55Cl2FN6O8/c1-29(2)16-44(61-14-12-31(5)18-46(61)63)52(69)59-42(23-48(65)66)35-21-37(27-57-25-35)50-32(6)34(10-11-41(50)56)19-33-13-15-62(47(64)20-33)45(17-30(3)4)53(70)60-43(24-49(67)68)36-22-38(28-58-26-36)51-39(54)8-7-9-40(51)55/h7-15,18,20-22,25-30,42-45H,16-17,19,23-24H2,1-6H3,(H,59,69)(H,60,70)(H,65,66)(H,67,68)/t42-,43-,44?,45?/m0/s1
InChIKeyAJBWOMCXMAXOJN-BREBOGHISA-N
XLogP9.63
TPSA202.58 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500993.96
LogP ≤ 59.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[5-[3-[[1-[1-[[(1S)-2-carboxy-1-[5-(2,6-dichlorophenyl)-3-pyridinyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-2-oxo-4-pyridinyl]methyl]-6-fluoro-2-methylphenyl]-3-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid?
The IUPAC name of (3S)-3-[5-[3-[[1-[1-[[(1S)-2-carboxy-1-[5-(2,6-dichlorophenyl)-3-pyridinyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-2-oxo-4-pyridinyl]methyl]-6-fluoro-2-methylphenyl]-3-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid (CID 155082813) is (3S)-3-[5-[3-[[1-[1-[[(1S)-2-carboxy-1-[5-(2,6-dichlorophenyl)-3-pyridinyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-2-oxo-4-pyridinyl]methyl]-6-fluoro-2-methylphenyl]-3-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid.
What is the SMILES notation for (3S)-3-[5-[3-[[1-[1-[[(1S)-2-carboxy-1-[5-(2,6-dichlorophenyl)-3-pyridinyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-2-oxo-4-pyridinyl]methyl]-6-fluoro-2-methylphenyl]-3-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid?
The canonical SMILES for (3S)-3-[5-[3-[[1-[1-[[(1S)-2-carboxy-1-[5-(2,6-dichlorophenyl)-3-pyridinyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-2-oxo-4-pyridinyl]methyl]-6-fluoro-2-methylphenyl]-3-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]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)c5cncc(-c6c(Cl)cccc6Cl)c5)c(=O)c4)c3C)c2)c(=O)c1.
What is the InChIKey of (3S)-3-[5-[3-[[1-[1-[[(1S)-2-carboxy-1-[5-(2,6-dichlorophenyl)-3-pyridinyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-2-oxo-4-pyridinyl]methyl]-6-fluoro-2-methylphenyl]-3-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid?
The InChIKey is AJBWOMCXMAXOJN-BREBOGHISA-N. The full InChI is InChI=1S/C53H55Cl2FN6O8/c1-29(2)16-44(61-14-12-31(5)18-46(61)63)52(69)59-42(23-48(65)66)35-21-37(27-57-25-35)50-32(6)34(10-11-41(50)56)19-33-13-15-62(47(64)20-33)45(17-30(3)4)53(70)60-43(24-49(67)68)36-22-38(28-58-26-36)51-39(54)8-7-9-40(51)55/h7-15,18,20-22,25-30,42-45H,16-17,19,23-24H2,1-6H3,(H,59,69)(H,60,70)(H,65,66)(H,67,68)/t42-,43-,44?,45?/m0/s1.
What are the key properties of (3S)-3-[5-[3-[[1-[1-[[(1S)-2-carboxy-1-[5-(2,6-dichlorophenyl)-3-pyridinyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-2-oxo-4-pyridinyl]methyl]-6-fluoro-2-methylphenyl]-3-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid?
(3S)-3-[5-[3-[[1-[1-[[(1S)-2-carboxy-1-[5-(2,6-dichlorophenyl)-3-pyridinyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-2-oxo-4-pyridinyl]methyl]-6-fluoro-2-methylphenyl]-3-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid has a molecular weight of 993.96 g/mol, XLogP of 9.63, 20 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[5-[3-[[1-[1-[[(1S)-2-carboxy-1-[5-(2,6-dichlorophenyl)-3-pyridinyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-2-oxo-4-pyridinyl]methyl]-6-fluoro-2-methylphenyl]-3-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid is sourced from PubChem (CID 155082813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).