CID 175770301

C34H64N4NaO8 — CID 175770301

IUPAC—
SMILESCCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)O.CCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)O.[Na]
InChIInChI=1S/2C17H32N2O4.Na/c2*1-2-3-4-5-6-7-8-9-10-11-16(21)19-14(17(22)23)12-13-15(18)20;/h2*14H,2-13H2,1H3,(H2,18,20)(H,19,21)(H,22,23);/t2*14-;/m00./s1
InChIKeyQUKXCQPOEOIATJ-VJOCCTOCSA-N
MW679.90 g/mol
LogP5.10
Rot. Bonds30

About CID 175770301

CID 175770301 (PubChem CID 175770301) has the molecular formula C34H64N4NaO8 and a molecular weight of 679.90 g/mol.

Molecular Properties

Compound NameCID 175770301
PubChem CID175770301
Molecular FormulaC34H64N4NaO8
Molecular Weight679.90 g/mol
Exact Mass679.46
IUPAC Name—
SMILESCCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)O.CCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)O.[Na]
InChIInChI=1S/2C17H32N2O4.Na/c2*1-2-3-4-5-6-7-8-9-10-11-16(21)19-14(17(22)23)12-13-15(18)20;/h2*14H,2-13H2,1H3,(H2,18,20)(H,19,21)(H,22,23);/t2*14-;/m00./s1
InChIKeyQUKXCQPOEOIATJ-VJOCCTOCSA-N
XLogP5.10
TPSA218.98 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds30
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500679.90
LogP ≤ 55.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-5-amino-2-(hexadecanoylamino)-5-oxopentanoic acid
CID 52922071
5-amino-5-oxo-2-(tetradecanoylamino)pentanoic acid
CID 18318649
(2R)-5-amino-2-(heptanoylamino)-5-oxopentanoic acid
CID 107830072
(2S)-5-amino-2-(nonadecanoylamino)-5-oxopentanoic acid
CID 171116797
2-(dodecanoylamino)pentanedioic acid;bis(hexanamide)
CID 175413316
(2S)-5-amino-2-[[(Z)-icos-11-enoyl]amino]-5-oxopentanoic acid
CID 171116799
5-amino-5-oxo-2-[[(E)-tetracos-15-enoyl]amino]pentanoic acid
CID 156963106
5-amino-2-(nonadec-9-enoylamino)-5-oxopentanoic acid
CID 123328300
(2S)-5-amino-2-[[(Z)-heptadec-9-enoyl]amino]-5-oxopentanoic acid
CID 171116793
5-amino-2-[[7-[(4-amino-1-carboxy-4-oxobutyl)amino]-7-oxoheptanoyl]amino]-5-oxopentanoic acid
CID 22096663
5-[[5-[[5-[[4-[[5-[[5-[[4-[[5-[[5-[[4-[[5-[[5-[[4-[[5-[(5-amino-1-methoxy-1,5-dioxopentan-2-yl)amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-5-oxo-2-(tetradecanoylamino)pentanoic acid
CID 177284964
5-[[4-[[5-[[4-[[4-[[5-[[4-[[4-[[5-[[4-[[4-[[5-[[4-[[4-[(5-amino-1-methoxy-1,5-dioxopentan-2-yl)amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-5-oxo-2-(tetradecanoylamino)pentanoic acid
CID 177284939

Frequently Asked Questions

What is the IUPAC name of CID 175770301?
The IUPAC name of CID 175770301 (CID 175770301) is not available.
What is the SMILES notation for CID 175770301?
The canonical SMILES for CID 175770301 is CCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)O.CCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)O.[Na].
What is the InChIKey of CID 175770301?
The InChIKey is QUKXCQPOEOIATJ-VJOCCTOCSA-N. The full InChI is InChI=1S/2C17H32N2O4.Na/c2*1-2-3-4-5-6-7-8-9-10-11-16(21)19-14(17(22)23)12-13-15(18)20;/h2*14H,2-13H2,1H3,(H2,18,20)(H,19,21)(H,22,23);/t2*14-;/m00./s1.
What are the key properties of CID 175770301?
CID 175770301 has a molecular weight of 679.90 g/mol, XLogP of 5.10, 30 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175770301 is sourced from PubChem (CID 175770301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).