CID 70011382

C31H32N4NaO5 — CID 70011382

IUPAC—
SMILESCc1ccnc(NCCCC(=O)NCC(=O)NC(CC(=O)O)c2ccc(-c3cccc4ccccc34)cc2O)c1.[Na]
InChIInChI=1S/C31H32N4O5.Na/c1-20-13-15-33-28(16-20)32-14-5-10-29(37)34-19-30(38)35-26(18-31(39)40)25-12-11-22(17-27(25)36)24-9-4-7-21-6-2-3-8-23(21)24;/h2-4,6-9,11-13,15-17,26,36H,5,10,14,18-19H2,1H3,(H,32,33)(H,34,37)(H,35,38)(H,39,40);
InChIKeyUXIQLUUMXBSCLH-UHFFFAOYSA-N
MW563.61 g/mol
LogP4.18
Rot. Bonds12

About CID 70011382

CID 70011382 (PubChem CID 70011382) has the molecular formula C31H32N4NaO5 and a molecular weight of 563.61 g/mol.

Molecular Properties

Compound NameCID 70011382
PubChem CID70011382
Molecular FormulaC31H32N4NaO5
Molecular Weight563.61 g/mol
Exact Mass563.23
IUPAC Name—
SMILESCc1ccnc(NCCCC(=O)NCC(=O)NC(CC(=O)O)c2ccc(-c3cccc4ccccc34)cc2O)c1.[Na]
InChIInChI=1S/C31H32N4O5.Na/c1-20-13-15-33-28(16-20)32-14-5-10-29(37)34-19-30(38)35-26(18-31(39)40)25-12-11-22(17-27(25)36)24-9-4-7-21-6-2-3-8-23(21)24;/h2-4,6-9,11-13,15-17,26,36H,5,10,14,18-19H2,1H3,(H,32,33)(H,34,37)(H,35,38)(H,39,40);
InChIKeyUXIQLUUMXBSCLH-UHFFFAOYSA-N
XLogP4.18
TPSA140.65 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.61
LogP ≤ 54.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze CID 70011382 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-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-(4-naphthalen-1-ylphenyl)propanoic acid
CID 10392074
(3S)-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-(4-naphthalen-1-ylphenyl)propanoic acid
CID 171714270
CID 70012004
CID 70012004
(3R)-3-[4-(4-methylnaphthalen-1-yl)phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid
CID 158748193
CID 70012491
CID 70012491
(3S)-3-[4-(4-carbamoylnaphthalen-1-yl)phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid
CID 170710602
CID 70012267
CID 70012267
(3S)-3-[4-(6-methylnaphthalen-2-yl)phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid
CID 161122198
methyl 3-(3-hydroxy-4-phenylphenyl)-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoate
CID 18518138
(3R)-3-[[(2S)-4-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]butanoyl]amino]-3-(4-naphthalen-1-ylphenyl)propanoic acid
CID 155331015
(3S)-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[4-[4-[2-[2-[2-[2-(2-methyl-2-sulfanylpropoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]propanoic acid
CID 170131542
methyl 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoate
CID 18518049

Frequently Asked Questions

What is the IUPAC name of CID 70011382?
The IUPAC name of CID 70011382 (CID 70011382) is not available.
What is the SMILES notation for CID 70011382?
The canonical SMILES for CID 70011382 is Cc1ccnc(NCCCC(=O)NCC(=O)NC(CC(=O)O)c2ccc(-c3cccc4ccccc34)cc2O)c1.[Na].
What is the InChIKey of CID 70011382?
The InChIKey is UXIQLUUMXBSCLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O5.Na/c1-20-13-15-33-28(16-20)32-14-5-10-29(37)34-19-30(38)35-26(18-31(39)40)25-12-11-22(17-27(25)36)24-9-4-7-21-6-2-3-8-23(21)24;/h2-4,6-9,11-13,15-17,26,36H,5,10,14,18-19H2,1H3,(H,32,33)(H,34,37)(H,35,38)(H,39,40);.
What are the key properties of CID 70011382?
CID 70011382 has a molecular weight of 563.61 g/mol, XLogP of 4.18, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70011382 is sourced from PubChem (CID 70011382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).