(2S)-2-[(2,6-dimethoxybenzoyl)amino]-3-[4-[2-oxo-5-(pyridin-2-ylamino)pentyl]phenyl]propanoic acid

C28H31N3O6 — CID 146685219

IUPAC(2S)-2-[(2,6-dimethoxybenzoyl)amino]-3-[4-[2-oxo-5-(pyridin-2-ylamino)pentyl]phenyl]propanoic acid
SMILESCOc1cccc(OC)c1C(=O)N[C@@H](Cc1ccc(CC(=O)CCCNc2ccccn2)cc1)C(=O)O
InChIInChI=1S/C28H31N3O6/c1-36-23-8-5-9-24(37-2)26(23)27(33)31-22(28(34)35)18-20-13-11-19(12-14-20)17-21(32)7-6-16-30-25-10-3-4-15-29-25/h3-5,8-15,22H,6-7,16-18H2,1-2H3,(H,29,30)(H,31,33)(H,34,35)/t22-/m0/s1
InChIKeyPMUALVDUFXXOGO-QFIPXVFZSA-N
MW505.57 g/mol
LogP3.53
Rot. Bonds14

About (2S)-2-[(2,6-dimethoxybenzoyl)amino]-3-[4-[2-oxo-5-(pyridin-2-ylamino)pentyl]phenyl]propanoic acid

(2S)-2-[(2,6-dimethoxybenzoyl)amino]-3-[4-[2-oxo-5-(pyridin-2-ylamino)pentyl]phenyl]propanoic acid (PubChem CID 146685219) has the molecular formula C28H31N3O6 and a molecular weight of 505.57 g/mol. Its IUPAC name is (2S)-2-[(2,6-dimethoxybenzoyl)amino]-3-[4-[2-oxo-5-(pyridin-2-ylamino)pentyl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,6-dimethoxybenzoyl)amino]-3-[4-[2-oxo-5-(pyridin-2-ylamino)pentyl]phenyl]propanoic acid
PubChem CID146685219
Molecular FormulaC28H31N3O6
Molecular Weight505.57 g/mol
Exact Mass505.22
IUPAC Name(2S)-2-[(2,6-dimethoxybenzoyl)amino]-3-[4-[2-oxo-5-(pyridin-2-ylamino)pentyl]phenyl]propanoic acid
SMILESCOc1cccc(OC)c1C(=O)N[C@@H](Cc1ccc(CC(=O)CCCNc2ccccn2)cc1)C(=O)O
InChIInChI=1S/C28H31N3O6/c1-36-23-8-5-9-24(37-2)26(23)27(33)31-22(28(34)35)18-20-13-11-19(12-14-20)17-21(32)7-6-16-30-25-10-3-4-15-29-25/h3-5,8-15,22H,6-7,16-18H2,1-2H3,(H,29,30)(H,31,33)(H,34,35)/t22-/m0/s1
InChIKeyPMUALVDUFXXOGO-QFIPXVFZSA-N
XLogP3.53
TPSA126.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.57
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-dimethoxybenzoyl)amino]-3-[4-[2-oxo-5-(pyridin-2-ylamino)pentyl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-[(2,6-dimethoxybenzoyl)amino]-3-[4-[2-oxo-5-(pyridin-2-ylamino)pentyl]phenyl]propanoic acid (CID 146685219) is (2S)-2-[(2,6-dimethoxybenzoyl)amino]-3-[4-[2-oxo-5-(pyridin-2-ylamino)pentyl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2,6-dimethoxybenzoyl)amino]-3-[4-[2-oxo-5-(pyridin-2-ylamino)pentyl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[(2,6-dimethoxybenzoyl)amino]-3-[4-[2-oxo-5-(pyridin-2-ylamino)pentyl]phenyl]propanoic acid is COc1cccc(OC)c1C(=O)N[C@@H](Cc1ccc(CC(=O)CCCNc2ccccn2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[(2,6-dimethoxybenzoyl)amino]-3-[4-[2-oxo-5-(pyridin-2-ylamino)pentyl]phenyl]propanoic acid?
The InChIKey is PMUALVDUFXXOGO-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H31N3O6/c1-36-23-8-5-9-24(37-2)26(23)27(33)31-22(28(34)35)18-20-13-11-19(12-14-20)17-21(32)7-6-16-30-25-10-3-4-15-29-25/h3-5,8-15,22H,6-7,16-18H2,1-2H3,(H,29,30)(H,31,33)(H,34,35)/t22-/m0/s1.
What are the key properties of (2S)-2-[(2,6-dimethoxybenzoyl)amino]-3-[4-[2-oxo-5-(pyridin-2-ylamino)pentyl]phenyl]propanoic acid?
(2S)-2-[(2,6-dimethoxybenzoyl)amino]-3-[4-[2-oxo-5-(pyridin-2-ylamino)pentyl]phenyl]propanoic acid has a molecular weight of 505.57 g/mol, XLogP of 3.53, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,6-dimethoxybenzoyl)amino]-3-[4-[2-oxo-5-(pyridin-2-ylamino)pentyl]phenyl]propanoic acid is sourced from PubChem (CID 146685219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).