3-(3,5-dichlorophenyl)-3-[[2-[[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)benzoyl]amino]acetyl]amino]propanoate

C24H25Cl2N4O4- — CID 22608527

IUPAC3-(3,5-dichlorophenyl)-3-[[2-[[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)benzoyl]amino]acetyl]amino]propanoate
SMILESO=C([O-])CC(NC(=O)CNC(=O)c1cccc(NC2=NCCCCC2)c1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C24H26Cl2N4O4/c25-17-9-16(10-18(26)12-17)20(13-23(32)33)30-22(31)14-28-24(34)15-5-4-6-19(11-15)29-21-7-2-1-3-8-27-21/h4-6,9-12,20H,1-3,7-8,13-14H2,(H,27,29)(H,28,34)(H,30,31)(H,32,33)/p-1
InChIKeyBNFIFOOUIDRGTP-UHFFFAOYSA-M
MW504.39 g/mol
LogP3.11
Rot. Bonds8

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

3-(3,5-dichlorophenyl)-3-[[2-[[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)benzoyl]amino]acetyl]amino]propanoate (PubChem CID 22608527) has the molecular formula C24H25Cl2N4O4- and a molecular weight of 504.39 g/mol. Its IUPAC name is 3-(3,5-dichlorophenyl)-3-[[2-[[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)benzoyl]amino]acetyl]amino]propanoate.

Molecular Properties

Compound Name3-(3,5-dichlorophenyl)-3-[[2-[[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)benzoyl]amino]acetyl]amino]propanoate
PubChem CID22608527
Molecular FormulaC24H25Cl2N4O4-
Molecular Weight504.39 g/mol
Exact Mass503.13
IUPAC Name3-(3,5-dichlorophenyl)-3-[[2-[[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)benzoyl]amino]acetyl]amino]propanoate
SMILESO=C([O-])CC(NC(=O)CNC(=O)c1cccc(NC2=NCCCCC2)c1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C24H26Cl2N4O4/c25-17-9-16(10-18(26)12-17)20(13-23(32)33)30-22(31)14-28-24(34)15-5-4-6-19(11-15)29-21-7-2-1-3-8-27-21/h4-6,9-12,20H,1-3,7-8,13-14H2,(H,27,29)(H,28,34)(H,30,31)(H,32,33)/p-1
InChIKeyBNFIFOOUIDRGTP-UHFFFAOYSA-M
XLogP3.11
TPSA122.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.39
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dichlorophenyl)-3-[[2-[[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)benzoyl]amino]acetyl]amino]propanoate?
The IUPAC name of 3-(3,5-dichlorophenyl)-3-[[2-[[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)benzoyl]amino]acetyl]amino]propanoate (CID 22608527) is 3-(3,5-dichlorophenyl)-3-[[2-[[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)benzoyl]amino]acetyl]amino]propanoate.
What is the SMILES notation for 3-(3,5-dichlorophenyl)-3-[[2-[[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)benzoyl]amino]acetyl]amino]propanoate?
The canonical SMILES for 3-(3,5-dichlorophenyl)-3-[[2-[[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)benzoyl]amino]acetyl]amino]propanoate is O=C([O-])CC(NC(=O)CNC(=O)c1cccc(NC2=NCCCCC2)c1)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 3-(3,5-dichlorophenyl)-3-[[2-[[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)benzoyl]amino]acetyl]amino]propanoate?
The InChIKey is BNFIFOOUIDRGTP-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H26Cl2N4O4/c25-17-9-16(10-18(26)12-17)20(13-23(32)33)30-22(31)14-28-24(34)15-5-4-6-19(11-15)29-21-7-2-1-3-8-27-21/h4-6,9-12,20H,1-3,7-8,13-14H2,(H,27,29)(H,28,34)(H,30,31)(H,32,33)/p-1.
What are the key properties of 3-(3,5-dichlorophenyl)-3-[[2-[[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)benzoyl]amino]acetyl]amino]propanoate?
3-(3,5-dichlorophenyl)-3-[[2-[[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)benzoyl]amino]acetyl]amino]propanoate has a molecular weight of 504.39 g/mol, XLogP of 3.11, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dichlorophenyl)-3-[[2-[[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)benzoyl]amino]acetyl]amino]propanoate is sourced from PubChem (CID 22608527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).