3-[3-[bis(3-phenylpropanoylamino)methylideneamino]propyl]-4-oxoazetidine-2-carboxylic acid

C26H30N4O5 — CID 68602391

IUPAC3-[3-[bis(3-phenylpropanoylamino)methylideneamino]propyl]-4-oxoazetidine-2-carboxylic acid
SMILESO=C(CCc1ccccc1)NC(=NCCCC1C(=O)NC1C(=O)O)NC(=O)CCc1ccccc1
InChIInChI=1S/C26H30N4O5/c31-21(15-13-18-8-3-1-4-9-18)28-26(29-22(32)16-14-19-10-5-2-6-11-19)27-17-7-12-20-23(25(34)35)30-24(20)33/h1-6,8-11,20,23H,7,12-17H2,(H,30,33)(H,34,35)(H2,27,28,29,31,32)
InChIKeyRMWBVWQYNCALMP-UHFFFAOYSA-N
MW478.55 g/mol
LogP1.82
Rot. Bonds11

About 3-[3-[bis(3-phenylpropanoylamino)methylideneamino]propyl]-4-oxoazetidine-2-carboxylic acid

3-[3-[bis(3-phenylpropanoylamino)methylideneamino]propyl]-4-oxoazetidine-2-carboxylic acid (PubChem CID 68602391) has the molecular formula C26H30N4O5 and a molecular weight of 478.55 g/mol. Its IUPAC name is 3-[3-[bis(3-phenylpropanoylamino)methylideneamino]propyl]-4-oxoazetidine-2-carboxylic acid.

Molecular Properties

Compound Name3-[3-[bis(3-phenylpropanoylamino)methylideneamino]propyl]-4-oxoazetidine-2-carboxylic acid
PubChem CID68602391
Molecular FormulaC26H30N4O5
Molecular Weight478.55 g/mol
Exact Mass478.22
IUPAC Name3-[3-[bis(3-phenylpropanoylamino)methylideneamino]propyl]-4-oxoazetidine-2-carboxylic acid
SMILESO=C(CCc1ccccc1)NC(=NCCCC1C(=O)NC1C(=O)O)NC(=O)CCc1ccccc1
InChIInChI=1S/C26H30N4O5/c31-21(15-13-18-8-3-1-4-9-18)28-26(29-22(32)16-14-19-10-5-2-6-11-19)27-17-7-12-20-23(25(34)35)30-24(20)33/h1-6,8-11,20,23H,7,12-17H2,(H,30,33)(H,34,35)(H2,27,28,29,31,32)
InChIKeyRMWBVWQYNCALMP-UHFFFAOYSA-N
XLogP1.82
TPSA136.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 51.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 3-[3-[bis(3-phenylpropanoylamino)methylideneamino]propyl]-4-oxoazetidine-2-carboxylic 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

benzyl (2S,3R)-3-[3-[bis(3-phenylpropanoylamino)methylideneamino]propyl]-4-oxo-1-(phenylcarbamoyl)azetidine-2-carboxylate
CID 86612397
benzyl N-[N'-[3-[(3S,4R)-2-oxo-4-phenylsulfanylazetidin-3-yl]propyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate
CID 54149219
4-oxo-3-[3-[phenylmethoxycarbonyl-(N'-phenylmethoxycarbonylcarbamimidoyl)amino]propyl]azetidine-2-carboxylic acid
CID 57269509
methyl (2R,3S)-1-acetyl-3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]-4-oxoazetidine-2-carboxylate
CID 70069630
benzyl 3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]-1-(3-methylazetidine-1-carbonyl)-4-oxoazetidine-2-carboxylate
CID 20716009
5-(diaminomethylideneamino)-2-(3-phenylpropanoylamino)pentanoic acid
CID 142026144
(3R)-3-[2-[[amino(methylsulfanyl)methylidene]amino]ethyl]-4-oxoazetidine-2-carboxylic acid
CID 174177527
benzyl N-[N'-[(4S)-6-chloro-4-[3-(4-hydroxyphenyl)propanoylamino]-5-oxohexyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate
CID 11700106
benzyl N-[N'-[3-[(3R,4R)-2-oxo-1-[(3-phenoxyphenyl)methylcarbamoyl]-4-(2-phenylethyl)azetidin-3-yl]propyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate
CID 59869755
2-[(2S,5S,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[3-(4-hydroxyphenyl)propanoylamino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
CID 101163037
N-[(3R)-2-oxoazepan-3-yl]-3-phenylpropanamide
CID 92861083
N-carbamoyl-3-(4-phenylphenyl)propanamide
CID 173148177

Frequently Asked Questions

What is the IUPAC name of 3-[3-[bis(3-phenylpropanoylamino)methylideneamino]propyl]-4-oxoazetidine-2-carboxylic acid?
The IUPAC name of 3-[3-[bis(3-phenylpropanoylamino)methylideneamino]propyl]-4-oxoazetidine-2-carboxylic acid (CID 68602391) is 3-[3-[bis(3-phenylpropanoylamino)methylideneamino]propyl]-4-oxoazetidine-2-carboxylic acid.
What is the SMILES notation for 3-[3-[bis(3-phenylpropanoylamino)methylideneamino]propyl]-4-oxoazetidine-2-carboxylic acid?
The canonical SMILES for 3-[3-[bis(3-phenylpropanoylamino)methylideneamino]propyl]-4-oxoazetidine-2-carboxylic acid is O=C(CCc1ccccc1)NC(=NCCCC1C(=O)NC1C(=O)O)NC(=O)CCc1ccccc1.
What is the InChIKey of 3-[3-[bis(3-phenylpropanoylamino)methylideneamino]propyl]-4-oxoazetidine-2-carboxylic acid?
The InChIKey is RMWBVWQYNCALMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O5/c31-21(15-13-18-8-3-1-4-9-18)28-26(29-22(32)16-14-19-10-5-2-6-11-19)27-17-7-12-20-23(25(34)35)30-24(20)33/h1-6,8-11,20,23H,7,12-17H2,(H,30,33)(H,34,35)(H2,27,28,29,31,32).
What are the key properties of 3-[3-[bis(3-phenylpropanoylamino)methylideneamino]propyl]-4-oxoazetidine-2-carboxylic acid?
3-[3-[bis(3-phenylpropanoylamino)methylideneamino]propyl]-4-oxoazetidine-2-carboxylic acid has a molecular weight of 478.55 g/mol, XLogP of 1.82, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[bis(3-phenylpropanoylamino)methylideneamino]propyl]-4-oxoazetidine-2-carboxylic acid is sourced from PubChem (CID 68602391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).