CID 23585958

C21H35AlN4O5 — CID 23585958

IUPAC—
SMILESCC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H]([Al])CCCCN.O.O
InChIInChI=1S/C21H31N4O3.Al.2H2O/c1-16(26)24-18(15-17-9-4-2-5-10-17)21(28)25-14-8-11-19(25)20(27)23-13-7-3-6-12-22;;;/h2,4-5,9-10,13,18-19H,3,6-8,11-12,14-15,22H2,1H3,(H,23,27)(H,24,26);;2*1H2/t18-,19+;;;/m1.../s1
InChIKeyBLFJYLOPCUVPBX-HYEHIYQISA-N
MW450.52 g/mol
LogP-1.18
Rot. Bonds10

About CID 23585958

CID 23585958 (PubChem CID 23585958) has the molecular formula C21H35AlN4O5 and a molecular weight of 450.52 g/mol.

Molecular Properties

Compound NameCID 23585958
PubChem CID23585958
Molecular FormulaC21H35AlN4O5
Molecular Weight450.52 g/mol
Exact Mass450.24
IUPAC Name—
SMILESCC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H]([Al])CCCCN.O.O
InChIInChI=1S/C21H31N4O3.Al.2H2O/c1-16(26)24-18(15-17-9-4-2-5-10-17)21(28)25-14-8-11-19(25)20(27)23-13-7-3-6-12-22;;;/h2,4-5,9-10,13,18-19H,3,6-8,11-12,14-15,22H2,1H3,(H,23,27)(H,24,26);;2*1H2/t18-,19+;;;/m1.../s1
InChIKeyBLFJYLOPCUVPBX-HYEHIYQISA-N
XLogP-1.18
TPSA167.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 5-1.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze CID 23585958 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

[1-[[1-(2-acetamido-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-4-aminobutyl]boronic acid
CID 4630068
2-[[1-[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 18307739
1-[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18222566
6-amino-2-[[1-[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 18259963
[1-[[(2S)-1-[(2R)-2-acetamido-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-2-[3-(aminomethyl)phenyl]ethyl]boronic acid
CID 102092321
2-[[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 18308119
(2S)-N-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 170995100
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
CID 71575859
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 10168445
1-[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18306538
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 24860668
1-[2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18299015

Frequently Asked Questions

What is the IUPAC name of CID 23585958?
The IUPAC name of CID 23585958 (CID 23585958) is not available.
What is the SMILES notation for CID 23585958?
The canonical SMILES for CID 23585958 is CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H]([Al])CCCCN.O.O.
What is the InChIKey of CID 23585958?
The InChIKey is BLFJYLOPCUVPBX-HYEHIYQISA-N. The full InChI is InChI=1S/C21H31N4O3.Al.2H2O/c1-16(26)24-18(15-17-9-4-2-5-10-17)21(28)25-14-8-11-19(25)20(27)23-13-7-3-6-12-22;;;/h2,4-5,9-10,13,18-19H,3,6-8,11-12,14-15,22H2,1H3,(H,23,27)(H,24,26);;2*1H2/t18-,19+;;;/m1.../s1.
What are the key properties of CID 23585958?
CID 23585958 has a molecular weight of 450.52 g/mol, XLogP of -1.18, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 23585958 is sourced from PubChem (CID 23585958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).