2-[[6-[[3-[3-[[5-[(2-carboxypropan-2-ylamino)methyl]-3-chloro-6-methylpyridine-2-carbonyl]amino]-2-chlorophenyl]-2-chlorophenyl]carbamoyl]-3-pyridinyl]methylamino]-2-methylpropanoic acid

C35H35Cl3N6O6 — CID 162377273

IUPAC2-[[6-[[3-[3-[[5-[(2-carboxypropan-2-ylamino)methyl]-3-chloro-6-methylpyridine-2-carbonyl]amino]-2-chlorophenyl]-2-chlorophenyl]carbamoyl]-3-pyridinyl]methylamino]-2-methylpropanoic acid
SMILESCc1nc(C(=O)Nc2cccc(-c3cccc(NC(=O)c4ccc(CNC(C)(C)C(=O)O)cn4)c3Cl)c2Cl)c(Cl)cc1CNC(C)(C)C(=O)O
InChIInChI=1S/C35H35Cl3N6O6/c1-18-20(17-41-35(4,5)33(49)50)14-23(36)29(42-18)31(46)44-25-11-7-9-22(28(25)38)21-8-6-10-24(27(21)37)43-30(45)26-13-12-19(15-39-26)16-40-34(2,3)32(47)48/h6-15,40-41H,16-17H2,1-5H3,(H,43,45)(H,44,46)(H,47,48)(H,49,50)
InChIKeyLMJQOPZWSQXVCJ-UHFFFAOYSA-N
MW742.06 g/mol
LogP6.82
Rot. Bonds13

About 2-[[6-[[3-[3-[[5-[(2-carboxypropan-2-ylamino)methyl]-3-chloro-6-methylpyridine-2-carbonyl]amino]-2-chlorophenyl]-2-chlorophenyl]carbamoyl]-3-pyridinyl]methylamino]-2-methylpropanoic acid

2-[[6-[[3-[3-[[5-[(2-carboxypropan-2-ylamino)methyl]-3-chloro-6-methylpyridine-2-carbonyl]amino]-2-chlorophenyl]-2-chlorophenyl]carbamoyl]-3-pyridinyl]methylamino]-2-methylpropanoic acid (PubChem CID 162377273) has the molecular formula C35H35Cl3N6O6 and a molecular weight of 742.06 g/mol. Its IUPAC name is 2-[[6-[[3-[3-[[5-[(2-carboxypropan-2-ylamino)methyl]-3-chloro-6-methylpyridine-2-carbonyl]amino]-2-chlorophenyl]-2-chlorophenyl]carbamoyl]-3-pyridinyl]methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[6-[[3-[3-[[5-[(2-carboxypropan-2-ylamino)methyl]-3-chloro-6-methylpyridine-2-carbonyl]amino]-2-chlorophenyl]-2-chlorophenyl]carbamoyl]-3-pyridinyl]methylamino]-2-methylpropanoic acid
PubChem CID162377273
Molecular FormulaC35H35Cl3N6O6
Molecular Weight742.06 g/mol
Exact Mass740.17
IUPAC Name2-[[6-[[3-[3-[[5-[(2-carboxypropan-2-ylamino)methyl]-3-chloro-6-methylpyridine-2-carbonyl]amino]-2-chlorophenyl]-2-chlorophenyl]carbamoyl]-3-pyridinyl]methylamino]-2-methylpropanoic acid
SMILESCc1nc(C(=O)Nc2cccc(-c3cccc(NC(=O)c4ccc(CNC(C)(C)C(=O)O)cn4)c3Cl)c2Cl)c(Cl)cc1CNC(C)(C)C(=O)O
InChIInChI=1S/C35H35Cl3N6O6/c1-18-20(17-41-35(4,5)33(49)50)14-23(36)29(42-18)31(46)44-25-11-7-9-22(28(25)38)21-8-6-10-24(27(21)37)43-30(45)26-13-12-19(15-39-26)16-40-34(2,3)32(47)48/h6-15,40-41H,16-17H2,1-5H3,(H,43,45)(H,44,46)(H,47,48)(H,49,50)
InChIKeyLMJQOPZWSQXVCJ-UHFFFAOYSA-N
XLogP6.82
TPSA182.64 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500742.06
LogP ≤ 56.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 2-[[6-[[3-[3-[[5-[(2-carboxypropan-2-ylamino)methyl]-3-chloro-6-methylpyridine-2-carbonyl]amino]-2-chlorophenyl]-2-chlorophenyl]carbamoyl]-3-pyridinyl]methylamino]-2-methylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[3-[3-[[5-[(2-carboxypropan-2-ylamino)methyl]-3-chloro-6-methylpyridine-2-carbonyl]amino]-2-chlorophenyl]-2-chlorophenyl]carbamoyl]-3-pyridinyl]methylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[[6-[[3-[3-[[5-[(2-carboxypropan-2-ylamino)methyl]-3-chloro-6-methylpyridine-2-carbonyl]amino]-2-chlorophenyl]-2-chlorophenyl]carbamoyl]-3-pyridinyl]methylamino]-2-methylpropanoic acid (CID 162377273) is 2-[[6-[[3-[3-[[5-[(2-carboxypropan-2-ylamino)methyl]-3-chloro-6-methylpyridine-2-carbonyl]amino]-2-chlorophenyl]-2-chlorophenyl]carbamoyl]-3-pyridinyl]methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[6-[[3-[3-[[5-[(2-carboxypropan-2-ylamino)methyl]-3-chloro-6-methylpyridine-2-carbonyl]amino]-2-chlorophenyl]-2-chlorophenyl]carbamoyl]-3-pyridinyl]methylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[[6-[[3-[3-[[5-[(2-carboxypropan-2-ylamino)methyl]-3-chloro-6-methylpyridine-2-carbonyl]amino]-2-chlorophenyl]-2-chlorophenyl]carbamoyl]-3-pyridinyl]methylamino]-2-methylpropanoic acid is Cc1nc(C(=O)Nc2cccc(-c3cccc(NC(=O)c4ccc(CNC(C)(C)C(=O)O)cn4)c3Cl)c2Cl)c(Cl)cc1CNC(C)(C)C(=O)O.
What is the InChIKey of 2-[[6-[[3-[3-[[5-[(2-carboxypropan-2-ylamino)methyl]-3-chloro-6-methylpyridine-2-carbonyl]amino]-2-chlorophenyl]-2-chlorophenyl]carbamoyl]-3-pyridinyl]methylamino]-2-methylpropanoic acid?
The InChIKey is LMJQOPZWSQXVCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35Cl3N6O6/c1-18-20(17-41-35(4,5)33(49)50)14-23(36)29(42-18)31(46)44-25-11-7-9-22(28(25)38)21-8-6-10-24(27(21)37)43-30(45)26-13-12-19(15-39-26)16-40-34(2,3)32(47)48/h6-15,40-41H,16-17H2,1-5H3,(H,43,45)(H,44,46)(H,47,48)(H,49,50).
What are the key properties of 2-[[6-[[3-[3-[[5-[(2-carboxypropan-2-ylamino)methyl]-3-chloro-6-methylpyridine-2-carbonyl]amino]-2-chlorophenyl]-2-chlorophenyl]carbamoyl]-3-pyridinyl]methylamino]-2-methylpropanoic acid?
2-[[6-[[3-[3-[[5-[(2-carboxypropan-2-ylamino)methyl]-3-chloro-6-methylpyridine-2-carbonyl]amino]-2-chlorophenyl]-2-chlorophenyl]carbamoyl]-3-pyridinyl]methylamino]-2-methylpropanoic acid has a molecular weight of 742.06 g/mol, XLogP of 6.82, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[[3-[3-[[5-[(2-carboxypropan-2-ylamino)methyl]-3-chloro-6-methylpyridine-2-carbonyl]amino]-2-chlorophenyl]-2-chlorophenyl]carbamoyl]-3-pyridinyl]methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 162377273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).