(2S)-2-[(2,6-dichloro-3-methylbenzoyl)amino]-3-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]propanoic acid;(2S)-2-[(2,6-dimethylbenzoyl)amino]-3-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]propanoic acid

C51H54Cl2N6O8 — CID 87617051

IUPAC(2S)-2-[(2,6-dichloro-3-methylbenzoyl)amino]-3-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]propanoic acid;(2S)-2-[(2,6-dimethylbenzoyl)amino]-3-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]propanoic acid
SMILESCc1ccc(Cl)c(C(=O)N[C@@H](Cc2ccc(OCCCNc3ccccn3)cc2)C(=O)O)c1Cl.Cc1cccc(C)c1C(=O)N[C@@H](Cc1ccc(OCCCNc2ccccn2)cc1)C(=O)O
InChIInChI=1S/C26H29N3O4.C25H25Cl2N3O4/c1-18-7-5-8-19(2)24(18)25(30)29-22(26(31)32)17-20-10-12-21(13-11-20)33-16-6-15-28-23-9-3-4-14-27-23;1-16-6-11-19(26)22(23(16)27)24(31)30-20(25(32)33)15-17-7-9-18(10-8-17)34-14-4-13-29-21-5-2-3-12-28-21/h3-5,7-14,22H,6,15-17H2,1-2H3,(H,27,28)(H,29,30)(H,31,32);2-3,5-12,20H,4,13-15H2,1H3,(H,28,29)(H,30,31)(H,32,33)/t22-;20-/m00/s1
InChIKeyGFUQOEUCWWFREL-RMFCRPEKSA-N
MW949.93 g/mol
LogP9.01
Rot. Bonds22

About (2S)-2-[(2,6-dichloro-3-methylbenzoyl)amino]-3-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]propanoic acid;(2S)-2-[(2,6-dimethylbenzoyl)amino]-3-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]propanoic acid

(2S)-2-[(2,6-dichloro-3-methylbenzoyl)amino]-3-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]propanoic acid;(2S)-2-[(2,6-dimethylbenzoyl)amino]-3-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]propanoic acid (PubChem CID 87617051) has the molecular formula C51H54Cl2N6O8 and a molecular weight of 949.93 g/mol. Its IUPAC name is (2S)-2-[(2,6-dichloro-3-methylbenzoyl)amino]-3-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]propanoic acid;(2S)-2-[(2,6-dimethylbenzoyl)amino]-3-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,6-dichloro-3-methylbenzoyl)amino]-3-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]propanoic acid;(2S)-2-[(2,6-dimethylbenzoyl)amino]-3-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]propanoic acid
PubChem CID87617051
Molecular FormulaC51H54Cl2N6O8
Molecular Weight949.93 g/mol
Exact Mass948.34
IUPAC Name(2S)-2-[(2,6-dichloro-3-methylbenzoyl)amino]-3-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]propanoic acid;(2S)-2-[(2,6-dimethylbenzoyl)amino]-3-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]propanoic acid
SMILESCc1ccc(Cl)c(C(=O)N[C@@H](Cc2ccc(OCCCNc3ccccn3)cc2)C(=O)O)c1Cl.Cc1cccc(C)c1C(=O)N[C@@H](Cc1ccc(OCCCNc2ccccn2)cc1)C(=O)O
InChIInChI=1S/C26H29N3O4.C25H25Cl2N3O4/c1-18-7-5-8-19(2)24(18)25(30)29-22(26(31)32)17-20-10-12-21(13-11-20)33-16-6-15-28-23-9-3-4-14-27-23;1-16-6-11-19(26)22(23(16)27)24(31)30-20(25(32)33)15-17-7-9-18(10-8-17)34-14-4-13-29-21-5-2-3-12-28-21/h3-5,7-14,22H,6,15-17H2,1-2H3,(H,27,28)(H,29,30)(H,31,32);2-3,5-12,20H,4,13-15H2,1H3,(H,28,29)(H,30,31)(H,32,33)/t22-;20-/m00/s1
InChIKeyGFUQOEUCWWFREL-RMFCRPEKSA-N
XLogP9.01
TPSA201.10 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500949.93
LogP ≤ 59.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-2-[(2,6-dichloro-3-methylbenzoyl)amino]-3-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]propanoic acid;(2S)-2-[(2,6-dimethylbenzoyl)amino]-3-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-dichloro-3-methylbenzoyl)amino]-3-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]propanoic acid;(2S)-2-[(2,6-dimethylbenzoyl)amino]-3-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-[(2,6-dichloro-3-methylbenzoyl)amino]-3-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]propanoic acid;(2S)-2-[(2,6-dimethylbenzoyl)amino]-3-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]propanoic acid (CID 87617051) is (2S)-2-[(2,6-dichloro-3-methylbenzoyl)amino]-3-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]propanoic acid;(2S)-2-[(2,6-dimethylbenzoyl)amino]-3-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2,6-dichloro-3-methylbenzoyl)amino]-3-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]propanoic acid;(2S)-2-[(2,6-dimethylbenzoyl)amino]-3-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[(2,6-dichloro-3-methylbenzoyl)amino]-3-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]propanoic acid;(2S)-2-[(2,6-dimethylbenzoyl)amino]-3-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]propanoic acid is Cc1ccc(Cl)c(C(=O)N[C@@H](Cc2ccc(OCCCNc3ccccn3)cc2)C(=O)O)c1Cl.Cc1cccc(C)c1C(=O)N[C@@H](Cc1ccc(OCCCNc2ccccn2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[(2,6-dichloro-3-methylbenzoyl)amino]-3-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]propanoic acid;(2S)-2-[(2,6-dimethylbenzoyl)amino]-3-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]propanoic acid?
The InChIKey is GFUQOEUCWWFREL-RMFCRPEKSA-N. The full InChI is InChI=1S/C26H29N3O4.C25H25Cl2N3O4/c1-18-7-5-8-19(2)24(18)25(30)29-22(26(31)32)17-20-10-12-21(13-11-20)33-16-6-15-28-23-9-3-4-14-27-23;1-16-6-11-19(26)22(23(16)27)24(31)30-20(25(32)33)15-17-7-9-18(10-8-17)34-14-4-13-29-21-5-2-3-12-28-21/h3-5,7-14,22H,6,15-17H2,1-2H3,(H,27,28)(H,29,30)(H,31,32);2-3,5-12,20H,4,13-15H2,1H3,(H,28,29)(H,30,31)(H,32,33)/t22-;20-/m00/s1.
What are the key properties of (2S)-2-[(2,6-dichloro-3-methylbenzoyl)amino]-3-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]propanoic acid;(2S)-2-[(2,6-dimethylbenzoyl)amino]-3-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]propanoic acid?
(2S)-2-[(2,6-dichloro-3-methylbenzoyl)amino]-3-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]propanoic acid;(2S)-2-[(2,6-dimethylbenzoyl)amino]-3-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]propanoic acid has a molecular weight of 949.93 g/mol, XLogP of 9.01, 22 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,6-dichloro-3-methylbenzoyl)amino]-3-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]propanoic acid;(2S)-2-[(2,6-dimethylbenzoyl)amino]-3-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]propanoic acid is sourced from PubChem (CID 87617051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).