CID 175765431

C41H78N2NaO5 — CID 175765431

IUPAC—
SMILESCCCCCCCCCCCCCCCCCC(=O)N(C(=O)CCCCCCCCCCCCCCCCC)[C@@H](CCC(N)=O)C(=O)O.[Na]
InChIInChI=1S/C41H78N2O5.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(45)43(37(41(47)48)35-36-38(42)44)40(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h37H,3-36H2,1-2H3,(H2,42,44)(H,47,48);/t37-;/m0./s1
InChIKeyCWBCVNYWSPZTBO-JFRIYMKVSA-N
MW702.07 g/mol
LogP11.20
Rot. Bonds37

About CID 175765431

CID 175765431 (PubChem CID 175765431) has the molecular formula C41H78N2NaO5 and a molecular weight of 702.07 g/mol.

Molecular Properties

Compound NameCID 175765431
PubChem CID175765431
Molecular FormulaC41H78N2NaO5
Molecular Weight702.07 g/mol
Exact Mass701.58
IUPAC Name—
SMILESCCCCCCCCCCCCCCCCCC(=O)N(C(=O)CCCCCCCCCCCCCCCCC)[C@@H](CCC(N)=O)C(=O)O.[Na]
InChIInChI=1S/C41H78N2O5.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(45)43(37(41(47)48)35-36-38(42)44)40(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h37H,3-36H2,1-2H3,(H2,42,44)(H,47,48);/t37-;/m0./s1
InChIKeyCWBCVNYWSPZTBO-JFRIYMKVSA-N
XLogP11.20
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds37
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.07
LogP ≤ 511.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 175765427
CID 175765427
(2S)-4-amino-2-[di(octadecanoyl)amino]-4-oxobutanoic acid
CID 141234039
CID 175857713
CID 175857713
(2S)-2-[di(decanoyl)amino]butanedioic acid
CID 139936753
(2S)-5-amino-2-[butyl(dodecyl)amino]-5-oxopentanoic acid
CID 150171158
5-amino-2-[hydroxy(nonadecyl)amino]-5-oxopentanoic acid
CID 134249161
(2S)-5-amino-2-[bis(dodecanoylamino)amino]-5-oxopentanoic acid
CID 135284923
(3S)-4-amino-3-[di(octadecanoyl)amino]-4-oxobutanoic acid
CID 91478873
tetradecanamide
CID 175692014
CID 87899207
CID 87899207
nonacosanamide
CID 21105912
tetrapentacontanamide
CID 139682680

Frequently Asked Questions

What is the IUPAC name of CID 175765431?
The IUPAC name of CID 175765431 (CID 175765431) is not available.
What is the SMILES notation for CID 175765431?
The canonical SMILES for CID 175765431 is CCCCCCCCCCCCCCCCCC(=O)N(C(=O)CCCCCCCCCCCCCCCCC)[C@@H](CCC(N)=O)C(=O)O.[Na].
What is the InChIKey of CID 175765431?
The InChIKey is CWBCVNYWSPZTBO-JFRIYMKVSA-N. The full InChI is InChI=1S/C41H78N2O5.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(45)43(37(41(47)48)35-36-38(42)44)40(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h37H,3-36H2,1-2H3,(H2,42,44)(H,47,48);/t37-;/m0./s1.
What are the key properties of CID 175765431?
CID 175765431 has a molecular weight of 702.07 g/mol, XLogP of 11.20, 37 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175765431 is sourced from PubChem (CID 175765431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).