CID 70012267

C31H32N4NaO4 — CID 70012267

IUPAC—
SMILESO=C(O)CC(NC(=O)CNC(=O)CCCCNc1ccccn1)c1ccc(-c2cccc3ccccc23)cc1.[Na]
InChIInChI=1S/C31H32N4O4.Na/c36-29(13-4-6-19-33-28-12-3-5-18-32-28)34-21-30(37)35-27(20-31(38)39)24-16-14-23(15-17-24)26-11-7-9-22-8-1-2-10-25(22)26;/h1-3,5,7-12,14-18,27H,4,6,13,19-21H2,(H,32,33)(H,34,36)(H,35,37)(H,38,39);
InChIKeyUMHNAZOJPSXKHY-UHFFFAOYSA-N
MW547.61 g/mol
LogP4.55
Rot. Bonds13

About CID 70012267

CID 70012267 (PubChem CID 70012267) has the molecular formula C31H32N4NaO4 and a molecular weight of 547.61 g/mol.

Molecular Properties

Compound NameCID 70012267
PubChem CID70012267
Molecular FormulaC31H32N4NaO4
Molecular Weight547.61 g/mol
Exact Mass547.23
IUPAC Name—
SMILESO=C(O)CC(NC(=O)CNC(=O)CCCCNc1ccccn1)c1ccc(-c2cccc3ccccc23)cc1.[Na]
InChIInChI=1S/C31H32N4O4.Na/c36-29(13-4-6-19-33-28-12-3-5-18-32-28)34-21-30(37)35-27(20-31(38)39)24-16-14-23(15-17-24)26-11-7-9-22-8-1-2-10-25(22)26;/h1-3,5,7-12,14-18,27H,4,6,13,19-21H2,(H,32,33)(H,34,36)(H,35,37)(H,38,39);
InChIKeyUMHNAZOJPSXKHY-UHFFFAOYSA-N
XLogP4.55
TPSA120.42 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.61
LogP ≤ 54.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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
3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]-3-(4-pyridin-4-ylphenyl)propanoic acid
CID 10276408
CID 70011853
CID 70011853
methyl 3-[4-(2-fluorophenyl)phenyl]-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoate
CID 18518073
(3S)-3-[[2-[5-[(4-methoxy-2-pyridinyl)amino]pentanoylamino]acetyl]amino]-3-[4-(4-methylnaphthalen-1-yl)phenyl]propanoic acid
CID 177248459
sodium;3-[4-(3-chloro-4-fluorophenyl)phenyl]-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoic acid;hydride
CID 173242935
(3R)-3-[4-(4-methylnaphthalen-1-yl)phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid
CID 158748193
3-[[(2R)-4-hydroxy-2-[5-(pyridin-2-ylamino)pentanoylamino]butanoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 69029244
3-[[(2R)-3-hydroxy-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 10185588
CID 70011382
CID 70011382
ethane;ethyl 3-[4-(1H-indol-7-yl)phenyl]-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoate
CID 142101398

Frequently Asked Questions

What is the IUPAC name of CID 70012267?
The IUPAC name of CID 70012267 (CID 70012267) is not available.
What is the SMILES notation for CID 70012267?
The canonical SMILES for CID 70012267 is O=C(O)CC(NC(=O)CNC(=O)CCCCNc1ccccn1)c1ccc(-c2cccc3ccccc23)cc1.[Na].
What is the InChIKey of CID 70012267?
The InChIKey is UMHNAZOJPSXKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O4.Na/c36-29(13-4-6-19-33-28-12-3-5-18-32-28)34-21-30(37)35-27(20-31(38)39)24-16-14-23(15-17-24)26-11-7-9-22-8-1-2-10-25(22)26;/h1-3,5,7-12,14-18,27H,4,6,13,19-21H2,(H,32,33)(H,34,36)(H,35,37)(H,38,39);.
What are the key properties of CID 70012267?
CID 70012267 has a molecular weight of 547.61 g/mol, XLogP of 4.55, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70012267 is sourced from PubChem (CID 70012267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).