2-[3-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethyl]azepin-1-yl]acetic acid

C27H30N4O5 — CID 70087468

IUPAC2-[3-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethyl]azepin-1-yl]acetic acid
SMILESCOc1cc(CC(=O)NC(C)C2=CN(CC(=O)O)C=CC=C2)ccc1NC(=O)Nc1ccccc1C
InChIInChI=1S/C27H30N4O5/c1-18-8-4-5-10-22(18)29-27(35)30-23-12-11-20(14-24(23)36-3)15-25(32)28-19(2)21-9-6-7-13-31(16-21)17-26(33)34/h4-14,16,19H,15,17H2,1-3H3,(H,28,32)(H,33,34)(H2,29,30,35)
InChIKeyXVKQNQXTVJMVDO-UHFFFAOYSA-N
MW490.56 g/mol
LogP4.05
Rot. Bonds9

About 2-[3-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethyl]azepin-1-yl]acetic acid

2-[3-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethyl]azepin-1-yl]acetic acid (PubChem CID 70087468) has the molecular formula C27H30N4O5 and a molecular weight of 490.56 g/mol. Its IUPAC name is 2-[3-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethyl]azepin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethyl]azepin-1-yl]acetic acid
PubChem CID70087468
Molecular FormulaC27H30N4O5
Molecular Weight490.56 g/mol
Exact Mass490.22
IUPAC Name2-[3-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethyl]azepin-1-yl]acetic acid
SMILESCOc1cc(CC(=O)NC(C)C2=CN(CC(=O)O)C=CC=C2)ccc1NC(=O)Nc1ccccc1C
InChIInChI=1S/C27H30N4O5/c1-18-8-4-5-10-22(18)29-27(35)30-23-12-11-20(14-24(23)36-3)15-25(32)28-19(2)21-9-6-7-13-31(16-21)17-26(33)34/h4-14,16,19H,15,17H2,1-3H3,(H,28,32)(H,33,34)(H2,29,30,35)
InChIKeyXVKQNQXTVJMVDO-UHFFFAOYSA-N
XLogP4.05
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 54.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-[3-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethyl]azepin-1-yl]acetic acid with MolForge

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Related Compounds

4-[3-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethyl]azepin-1-yl]-3-methylbutanoic acid
CID 70088557
3-[3-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propylcarbamoylamino]butanoic acid
CID 70088943
4-[4-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethyl]piperidin-1-yl]butanoic acid
CID 70088694
1-[4-(4-amino-2-oxobutyl)-2-methoxyphenyl]-3-(2-methylphenyl)urea
CID 141036377
3-methoxy-4-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propoxy]benzoic acid
CID 23511700
3-[[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-propylamino]-3-phenylpropanoic acid
CID 70088833
2-[4-[2-acetamido-2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]ethyl]azepin-1-yl]acetic acid
CID 57075943
3-[3-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethyl]pyrrolidin-1-yl]-3-phenylpropanoic acid
CID 70121477
(3R)-3-[[4-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,4-diazepane-1-carbonyl]amino]butanoic acid
CID 54221795
3-[[2-(carboxymethoxy)acetyl]amino]-3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid
CID 18404502
(3S)-3-[[4-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,4-diazepane-1-carbonyl]amino]butanoic acid
CID 54221794
3-(N-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]anilino)propanoic acid
CID 18315247

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethyl]azepin-1-yl]acetic acid?
The IUPAC name of 2-[3-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethyl]azepin-1-yl]acetic acid (CID 70087468) is 2-[3-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethyl]azepin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethyl]azepin-1-yl]acetic acid?
The canonical SMILES for 2-[3-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethyl]azepin-1-yl]acetic acid is COc1cc(CC(=O)NC(C)C2=CN(CC(=O)O)C=CC=C2)ccc1NC(=O)Nc1ccccc1C.
What is the InChIKey of 2-[3-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethyl]azepin-1-yl]acetic acid?
The InChIKey is XVKQNQXTVJMVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O5/c1-18-8-4-5-10-22(18)29-27(35)30-23-12-11-20(14-24(23)36-3)15-25(32)28-19(2)21-9-6-7-13-31(16-21)17-26(33)34/h4-14,16,19H,15,17H2,1-3H3,(H,28,32)(H,33,34)(H2,29,30,35).
What are the key properties of 2-[3-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethyl]azepin-1-yl]acetic acid?
2-[3-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethyl]azepin-1-yl]acetic acid has a molecular weight of 490.56 g/mol, XLogP of 4.05, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethyl]azepin-1-yl]acetic acid is sourced from PubChem (CID 70087468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).