(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]propanoic acid

C29H34Cl2N4O6 — CID 20758809

IUPAC(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]propanoic acid
SMILESCC(C)(C)OC(=O)N1CC2CCCCC2C1C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(=O)O
InChIInChI=1S/C29H34Cl2N4O6/c1-29(2,3)41-28(40)35-15-17-6-4-5-7-19(17)24(35)26(37)34-22(27(38)39)12-16-8-10-18(11-9-16)33-25(36)23-20(30)13-32-14-21(23)31/h8-11,13-14,17,19,22,24H,4-7,12,15H2,1-3H3,(H,33,36)(H,34,37)(H,38,39)/t17?,19?,22-,24?/m0/s1
InChIKeyZBXCLKWLRZMUBZ-MBBVTGIOSA-N
MW605.52 g/mol
LogP5.18
Rot. Bonds7

About (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]propanoic acid

(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]propanoic acid (PubChem CID 20758809) has the molecular formula C29H34Cl2N4O6 and a molecular weight of 605.52 g/mol. Its IUPAC name is (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]propanoic acid
PubChem CID20758809
Molecular FormulaC29H34Cl2N4O6
Molecular Weight605.52 g/mol
Exact Mass604.19
IUPAC Name(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]propanoic acid
SMILESCC(C)(C)OC(=O)N1CC2CCCCC2C1C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(=O)O
InChIInChI=1S/C29H34Cl2N4O6/c1-29(2,3)41-28(40)35-15-17-6-4-5-7-19(17)24(35)26(37)34-22(27(38)39)12-16-8-10-18(11-9-16)33-25(36)23-20(30)13-32-14-21(23)31/h8-11,13-14,17,19,22,24H,4-7,12,15H2,1-3H3,(H,33,36)(H,34,37)(H,38,39)/t17?,19?,22-,24?/m0/s1
InChIKeyZBXCLKWLRZMUBZ-MBBVTGIOSA-N
XLogP5.18
TPSA137.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.52
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]propanoic acid (CID 20758809) is (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]propanoic acid is CC(C)(C)OC(=O)N1CC2CCCCC2C1C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(=O)O.
What is the InChIKey of (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]propanoic acid?
The InChIKey is ZBXCLKWLRZMUBZ-MBBVTGIOSA-N. The full InChI is InChI=1S/C29H34Cl2N4O6/c1-29(2,3)41-28(40)35-15-17-6-4-5-7-19(17)24(35)26(37)34-22(27(38)39)12-16-8-10-18(11-9-16)33-25(36)23-20(30)13-32-14-21(23)31/h8-11,13-14,17,19,22,24H,4-7,12,15H2,1-3H3,(H,33,36)(H,34,37)(H,38,39)/t17?,19?,22-,24?/m0/s1.
What are the key properties of (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]propanoic acid?
(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]propanoic acid has a molecular weight of 605.52 g/mol, XLogP of 5.18, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]propanoic acid is sourced from PubChem (CID 20758809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).