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

C30H36N4O5 — CID 70088557

IUPAC4-[3-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethyl]azepin-1-yl]-3-methylbutanoic acid
SMILESCOc1cc(CC(=O)NC(C)C2=CN(CC(C)CC(=O)O)C=CC=C2)ccc1NC(=O)Nc1ccccc1C
InChIInChI=1S/C30H36N4O5/c1-20(15-29(36)37)18-34-14-8-7-10-24(19-34)22(3)31-28(35)17-23-12-13-26(27(16-23)39-4)33-30(38)32-25-11-6-5-9-21(25)2/h5-14,16,19-20,22H,15,17-18H2,1-4H3,(H,31,35)(H,36,37)(H2,32,33,38)
InChIKeyGBIPPQSHZIRXQV-UHFFFAOYSA-N
MW532.64 g/mol
LogP5.08
Rot. Bonds11

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

4-[3-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethyl]azepin-1-yl]-3-methylbutanoic acid (PubChem CID 70088557) has the molecular formula C30H36N4O5 and a molecular weight of 532.64 g/mol. Its IUPAC name is 4-[3-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethyl]azepin-1-yl]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[3-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethyl]azepin-1-yl]-3-methylbutanoic acid
PubChem CID70088557
Molecular FormulaC30H36N4O5
Molecular Weight532.64 g/mol
Exact Mass532.27
IUPAC Name4-[3-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethyl]azepin-1-yl]-3-methylbutanoic acid
SMILESCOc1cc(CC(=O)NC(C)C2=CN(CC(C)CC(=O)O)C=CC=C2)ccc1NC(=O)Nc1ccccc1C
InChIInChI=1S/C30H36N4O5/c1-20(15-29(36)37)18-34-14-8-7-10-24(19-34)22(3)31-28(35)17-23-12-13-26(27(16-23)39-4)33-30(38)32-25-11-6-5-9-21(25)2/h5-14,16,19-20,22H,15,17-18H2,1-4H3,(H,31,35)(H,36,37)(H2,32,33,38)
InChIKeyGBIPPQSHZIRXQV-UHFFFAOYSA-N
XLogP5.08
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.64
LogP ≤ 55.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethyl]azepin-1-yl]acetic acid
CID 70087468
4-[4-[1-acetamido-1-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]ethyl]azepin-1-yl]-3-methylbutanoic acid
CID 70090775
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
3-[3-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethyl]pyrrolidin-1-yl]-3-phenylpropanoic acid
CID 70121477
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
(3S)-3-[[4-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,4-diazepane-1-carbonyl]amino]butanoic acid
CID 54221794
3-[[2-(carboxymethoxy)acetyl]amino]-3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid
CID 18404502
(3R)-3-[[4-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,4-diazepane-1-carbonyl]amino]butanoic acid
CID 54221795
3-[[2-(2-methoxyethoxy)acetyl]amino]-3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid
CID 18404605

Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethyl]azepin-1-yl]-3-methylbutanoic acid?
The IUPAC name of 4-[3-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethyl]azepin-1-yl]-3-methylbutanoic acid (CID 70088557) is 4-[3-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethyl]azepin-1-yl]-3-methylbutanoic acid.
What is the SMILES notation for 4-[3-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethyl]azepin-1-yl]-3-methylbutanoic acid?
The canonical SMILES for 4-[3-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethyl]azepin-1-yl]-3-methylbutanoic acid is COc1cc(CC(=O)NC(C)C2=CN(CC(C)CC(=O)O)C=CC=C2)ccc1NC(=O)Nc1ccccc1C.
What is the InChIKey of 4-[3-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethyl]azepin-1-yl]-3-methylbutanoic acid?
The InChIKey is GBIPPQSHZIRXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O5/c1-20(15-29(36)37)18-34-14-8-7-10-24(19-34)22(3)31-28(35)17-23-12-13-26(27(16-23)39-4)33-30(38)32-25-11-6-5-9-21(25)2/h5-14,16,19-20,22H,15,17-18H2,1-4H3,(H,31,35)(H,36,37)(H2,32,33,38).
What are the key properties of 4-[3-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethyl]azepin-1-yl]-3-methylbutanoic acid?
4-[3-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethyl]azepin-1-yl]-3-methylbutanoic acid has a molecular weight of 532.64 g/mol, XLogP of 5.08, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethyl]azepin-1-yl]-3-methylbutanoic acid is sourced from PubChem (CID 70088557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).