3-[2-[[2-[[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)benzoyl]amino]acetyl]amino]-3-pyridinyl]propanoic acid

C23H27N5O4 — CID 70060982

IUPAC3-[2-[[2-[[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)benzoyl]amino]acetyl]amino]-3-pyridinyl]propanoic acid
SMILESO=C(O)CCc1cccnc1NC(=O)CNC(=O)c1cccc(NC2=NCCCCC2)c1
InChIInChI=1S/C23H27N5O4/c29-20(28-22-16(7-5-13-25-22)10-11-21(30)31)15-26-23(32)17-6-4-8-18(14-17)27-19-9-2-1-3-12-24-19/h4-8,13-14H,1-3,9-12,15H2,(H,24,27)(H,26,32)(H,30,31)(H,25,28,29)
InChIKeyUWOKXHSVCZHLIH-UHFFFAOYSA-N
MW437.50 g/mol
LogP2.85
Rot. Bonds8

About 3-[2-[[2-[[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)benzoyl]amino]acetyl]amino]-3-pyridinyl]propanoic acid

3-[2-[[2-[[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)benzoyl]amino]acetyl]amino]-3-pyridinyl]propanoic acid (PubChem CID 70060982) has the molecular formula C23H27N5O4 and a molecular weight of 437.50 g/mol. Its IUPAC name is 3-[2-[[2-[[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)benzoyl]amino]acetyl]amino]-3-pyridinyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[[2-[[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)benzoyl]amino]acetyl]amino]-3-pyridinyl]propanoic acid
PubChem CID70060982
Molecular FormulaC23H27N5O4
Molecular Weight437.50 g/mol
Exact Mass437.21
IUPAC Name3-[2-[[2-[[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)benzoyl]amino]acetyl]amino]-3-pyridinyl]propanoic acid
SMILESO=C(O)CCc1cccnc1NC(=O)CNC(=O)c1cccc(NC2=NCCCCC2)c1
InChIInChI=1S/C23H27N5O4/c29-20(28-22-16(7-5-13-25-22)10-11-21(30)31)15-26-23(32)17-6-4-8-18(14-17)27-19-9-2-1-3-12-24-19/h4-8,13-14H,1-3,9-12,15H2,(H,24,27)(H,26,32)(H,30,31)(H,25,28,29)
InChIKeyUWOKXHSVCZHLIH-UHFFFAOYSA-N
XLogP2.85
TPSA132.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 52.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 3-[2-[[2-[[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)benzoyl]amino]acetyl]amino]-3-pyridinyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3,5-dibromo-2-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]acetyl]amino]phenyl]propanoic acid
CID 70059541
3-(3,5-dichlorophenyl)-3-[[2-[[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)benzoyl]amino]acetyl]amino]propanoate
CID 22608527
3-bromo-N-[2-[(3-hydroxy-2-pyridinyl)amino]-2-oxoethyl]benzamide
CID 18109524
3-[[2-[[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)-5-(2,2,2-trifluoroacetyl)oxybenzoyl]amino]acetyl]amino]propanoic acid
CID 91137713
2-(butylsulfonylamino)-3-[[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)benzoyl]amino]propanoic acid
CID 10071844
3-chloro-N-[2-[(3-hydroxy-2-pyridinyl)amino]-2-oxoethyl]benzamide
CID 30161822
N-[3-(2,3,4,5-tetrahydropyridin-6-ylamino)phenyl]acetamide
CID 79508536
2-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]acetic acid
CID 21306708
N-(3-methylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 7059356
4-ethoxy-N-[2-[(3-ethyl-2-pyridinyl)amino]-2-oxoethyl]benzamide
CID 71910889
2-[(2-phenoxyacetyl)amino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 24645838
3,4-difluoro-N-[2-[(3-hydroxy-2-pyridinyl)amino]-2-oxoethyl]benzamide
CID 60550646

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[2-[[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)benzoyl]amino]acetyl]amino]-3-pyridinyl]propanoic acid?
The IUPAC name of 3-[2-[[2-[[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)benzoyl]amino]acetyl]amino]-3-pyridinyl]propanoic acid (CID 70060982) is 3-[2-[[2-[[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)benzoyl]amino]acetyl]amino]-3-pyridinyl]propanoic acid.
What is the SMILES notation for 3-[2-[[2-[[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)benzoyl]amino]acetyl]amino]-3-pyridinyl]propanoic acid?
The canonical SMILES for 3-[2-[[2-[[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)benzoyl]amino]acetyl]amino]-3-pyridinyl]propanoic acid is O=C(O)CCc1cccnc1NC(=O)CNC(=O)c1cccc(NC2=NCCCCC2)c1.
What is the InChIKey of 3-[2-[[2-[[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)benzoyl]amino]acetyl]amino]-3-pyridinyl]propanoic acid?
The InChIKey is UWOKXHSVCZHLIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O4/c29-20(28-22-16(7-5-13-25-22)10-11-21(30)31)15-26-23(32)17-6-4-8-18(14-17)27-19-9-2-1-3-12-24-19/h4-8,13-14H,1-3,9-12,15H2,(H,24,27)(H,26,32)(H,30,31)(H,25,28,29).
What are the key properties of 3-[2-[[2-[[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)benzoyl]amino]acetyl]amino]-3-pyridinyl]propanoic acid?
3-[2-[[2-[[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)benzoyl]amino]acetyl]amino]-3-pyridinyl]propanoic acid has a molecular weight of 437.50 g/mol, XLogP of 2.85, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[2-[[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)benzoyl]amino]acetyl]amino]-3-pyridinyl]propanoic acid is sourced from PubChem (CID 70060982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).