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

C27H30N4O5 — CID 57075943

IUPAC2-[4-[2-acetamido-2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]ethyl]azepin-1-yl]acetic acid
SMILESCOc1cc(C(CC2=CC=CN(CC(=O)O)C=C2)NC(C)=O)ccc1NC(=O)Nc1ccccc1C
InChIInChI=1S/C27H30N4O5/c1-18-7-4-5-9-22(18)29-27(35)30-23-11-10-21(16-25(23)36-3)24(28-19(2)32)15-20-8-6-13-31(14-12-20)17-26(33)34/h4-14,16,24H,15,17H2,1-3H3,(H,28,32)(H,33,34)(H2,29,30,35)
InChIKeyCUHVWJMNWASACI-UHFFFAOYSA-N
MW490.56 g/mol
LogP4.57
Rot. Bonds9

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

2-[4-[2-acetamido-2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]ethyl]azepin-1-yl]acetic acid (PubChem CID 57075943) has the molecular formula C27H30N4O5 and a molecular weight of 490.56 g/mol. Its IUPAC name is 2-[4-[2-acetamido-2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]ethyl]azepin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-acetamido-2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]ethyl]azepin-1-yl]acetic acid
PubChem CID57075943
Molecular FormulaC27H30N4O5
Molecular Weight490.56 g/mol
Exact Mass490.22
IUPAC Name2-[4-[2-acetamido-2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]ethyl]azepin-1-yl]acetic acid
SMILESCOc1cc(C(CC2=CC=CN(CC(=O)O)C=C2)NC(C)=O)ccc1NC(=O)Nc1ccccc1C
InChIInChI=1S/C27H30N4O5/c1-18-7-4-5-9-22(18)29-27(35)30-23-11-10-21(16-25(23)36-3)24(28-19(2)32)15-20-8-6-13-31(14-12-20)17-26(33)34/h4-14,16,24H,15,17H2,1-3H3,(H,28,32)(H,33,34)(H2,29,30,35)
InChIKeyCUHVWJMNWASACI-UHFFFAOYSA-N
XLogP4.57
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 ≤ 54.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

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Related Compounds

3-[[2-acetamido-2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]ethyl]-benzylamino]propanoic acid
CID 70086994
4-[[3-acetamido-3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]propyl]-methylamino]butanoic acid
CID 70077931
4-[4-[1-acetamido-1-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]ethyl]azepin-1-yl]-3-methylbutanoic acid
CID 70090775
2-[3-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethyl]azepin-1-yl]acetic acid
CID 70087468
3-[4-[2-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]ethyl]azepin-1-yl]-3-(3,4-dimethoxyphenyl)propanoic acid
CID 54525538
3-[4-[1-acetamido-1-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]ethyl]azepin-1-yl]propanoic acid
CID 70089637
2-[N-(1-acetamidopropyl)-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]acetic acid
CID 70073740
3-[N-(1-acetamidopropyl)-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]propanoic acid
CID 70087984
3-[3-[[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]methyl]azepin-1-yl]-3-(3,4-dimethoxyphenyl)propanoic acid
CID 70090647
3-[4-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]piperidin-1-yl]butanoic acid
CID 54061190
4-[3-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethyl]azepin-1-yl]-3-methylbutanoic acid
CID 70088557
3-acetamido-3-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-pyridinyl]propanoic acid
CID 18404668

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-acetamido-2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]ethyl]azepin-1-yl]acetic acid?
The IUPAC name of 2-[4-[2-acetamido-2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]ethyl]azepin-1-yl]acetic acid (CID 57075943) is 2-[4-[2-acetamido-2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]ethyl]azepin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-acetamido-2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]ethyl]azepin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[2-acetamido-2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]ethyl]azepin-1-yl]acetic acid is COc1cc(C(CC2=CC=CN(CC(=O)O)C=C2)NC(C)=O)ccc1NC(=O)Nc1ccccc1C.
What is the InChIKey of 2-[4-[2-acetamido-2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]ethyl]azepin-1-yl]acetic acid?
The InChIKey is CUHVWJMNWASACI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O5/c1-18-7-4-5-9-22(18)29-27(35)30-23-11-10-21(16-25(23)36-3)24(28-19(2)32)15-20-8-6-13-31(14-12-20)17-26(33)34/h4-14,16,24H,15,17H2,1-3H3,(H,28,32)(H,33,34)(H2,29,30,35).
What are the key properties of 2-[4-[2-acetamido-2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]ethyl]azepin-1-yl]acetic acid?
2-[4-[2-acetamido-2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]ethyl]azepin-1-yl]acetic acid has a molecular weight of 490.56 g/mol, XLogP of 4.57, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-acetamido-2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]ethyl]azepin-1-yl]acetic acid is sourced from PubChem (CID 57075943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).