(2S)-2-[[2-[[4-(methoxymethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(6-methoxy-3-pyridinyl)benzoyl]amino]butanoic acid

C28H32N4O6 — CID 71018547

IUPAC(2S)-2-[[2-[[4-(methoxymethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(6-methoxy-3-pyridinyl)benzoyl]amino]butanoic acid
SMILESCC[C@H](NC(=O)c1ccc(-c2ccc(OC)nc2)cc1NC(=O)Nc1c(C)cc(COC)cc1C)C(=O)O
InChIInChI=1S/C28H32N4O6/c1-6-22(27(34)35)30-26(33)21-9-7-19(20-8-10-24(38-5)29-14-20)13-23(21)31-28(36)32-25-16(2)11-18(15-37-4)12-17(25)3/h7-14,22H,6,15H2,1-5H3,(H,30,33)(H,34,35)(H2,31,32,36)/t22-/m0/s1
InChIKeyYMDIRBKVQFQPNZ-QFIPXVFZSA-N
MW520.59 g/mol
LogP4.76
Rot. Bonds10

About (2S)-2-[[2-[[4-(methoxymethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(6-methoxy-3-pyridinyl)benzoyl]amino]butanoic acid

(2S)-2-[[2-[[4-(methoxymethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(6-methoxy-3-pyridinyl)benzoyl]amino]butanoic acid (PubChem CID 71018547) has the molecular formula C28H32N4O6 and a molecular weight of 520.59 g/mol. Its IUPAC name is (2S)-2-[[2-[[4-(methoxymethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(6-methoxy-3-pyridinyl)benzoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[[4-(methoxymethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(6-methoxy-3-pyridinyl)benzoyl]amino]butanoic acid
PubChem CID71018547
Molecular FormulaC28H32N4O6
Molecular Weight520.59 g/mol
Exact Mass520.23
IUPAC Name(2S)-2-[[2-[[4-(methoxymethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(6-methoxy-3-pyridinyl)benzoyl]amino]butanoic acid
SMILESCC[C@H](NC(=O)c1ccc(-c2ccc(OC)nc2)cc1NC(=O)Nc1c(C)cc(COC)cc1C)C(=O)O
InChIInChI=1S/C28H32N4O6/c1-6-22(27(34)35)30-26(33)21-9-7-19(20-8-10-24(38-5)29-14-20)13-23(21)31-28(36)32-25-16(2)11-18(15-37-4)12-17(25)3/h7-14,22H,6,15H2,1-5H3,(H,30,33)(H,34,35)(H2,31,32,36)/t22-/m0/s1
InChIKeyYMDIRBKVQFQPNZ-QFIPXVFZSA-N
XLogP4.76
TPSA138.88 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.59
LogP ≤ 54.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[2-[[4-(methoxymethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(6-methoxy-3-pyridinyl)benzoyl]amino]butanoic acid with MolForge

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Related Compounds

Methyl 2-[9-(2-methoxy-5-methyl-4-pyridinyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetate
CID 10476278
(2S)-2-[[4-[5-[(4-methoxyphenyl)carbamoylamino]-2-pyridinyl]benzoyl]amino]-3-methylbutanoic acid
CID 53484071
(2S)-1-[5-[4-[(4-methoxyphenyl)carbamoylamino]phenyl]pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 71534761
(2S)-1-[5-[4-[(3-methoxyphenyl)carbamoylamino]phenyl]pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 71535057
2-(3-aminopropylamino)-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyridin-4-ylbenzamide
CID 155555691
2-(4-aminobutylamino)-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyridin-4-ylbenzamide
CID 155556381
2-(3-aminopropylamino)-N-[1-(3-methoxyphenyl)ethyl]-4-pyridin-4-ylbenzamide
CID 49830487
(3S)-3-[[6-methoxy-5-(4-methylphenyl)pyridine-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 92044269
(3S)-3-[[6-methoxy-5-(3-methylphenyl)pyridine-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 92044276
2-[9-(2-Methoxy-4-pyridinyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetic acid
CID 70701583
Methyl 3-[2-[3-[(2-methoxy-3-pyridinyl)methylcarbamoylamino]phenyl]ethynyl]benzoate
CID 47040462
2-(4-Fluoroanilino)-4-(2-methoxypyridin-5-yl)benzoic acid
CID 57667850

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[4-(methoxymethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(6-methoxy-3-pyridinyl)benzoyl]amino]butanoic acid?
The IUPAC name of (2S)-2-[[2-[[4-(methoxymethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(6-methoxy-3-pyridinyl)benzoyl]amino]butanoic acid (CID 71018547) is (2S)-2-[[2-[[4-(methoxymethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(6-methoxy-3-pyridinyl)benzoyl]amino]butanoic acid.
What is the SMILES notation for (2S)-2-[[2-[[4-(methoxymethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(6-methoxy-3-pyridinyl)benzoyl]amino]butanoic acid?
The canonical SMILES for (2S)-2-[[2-[[4-(methoxymethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(6-methoxy-3-pyridinyl)benzoyl]amino]butanoic acid is CC[C@H](NC(=O)c1ccc(-c2ccc(OC)nc2)cc1NC(=O)Nc1c(C)cc(COC)cc1C)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[[4-(methoxymethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(6-methoxy-3-pyridinyl)benzoyl]amino]butanoic acid?
The InChIKey is YMDIRBKVQFQPNZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H32N4O6/c1-6-22(27(34)35)30-26(33)21-9-7-19(20-8-10-24(38-5)29-14-20)13-23(21)31-28(36)32-25-16(2)11-18(15-37-4)12-17(25)3/h7-14,22H,6,15H2,1-5H3,(H,30,33)(H,34,35)(H2,31,32,36)/t22-/m0/s1.
What are the key properties of (2S)-2-[[2-[[4-(methoxymethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(6-methoxy-3-pyridinyl)benzoyl]amino]butanoic acid?
(2S)-2-[[2-[[4-(methoxymethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(6-methoxy-3-pyridinyl)benzoyl]amino]butanoic acid has a molecular weight of 520.59 g/mol, XLogP of 4.76, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[4-(methoxymethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(6-methoxy-3-pyridinyl)benzoyl]amino]butanoic acid is sourced from PubChem (CID 71018547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).