CID 91986718

C21H31N3NaO5 — CID 91986718

IUPAC—
SMILESNCCCCC(NC(CCc1ccccc1)C(=O)O)C(=O)N1CCCC1C(=O)O.[Na]
InChIInChI=1S/C21H31N3O5.Na/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15;/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29);
InChIKeyYIQJJOKNXHVFQD-UHFFFAOYSA-N
MW428.49 g/mol
LogP0.85
Rot. Bonds12

About CID 91986718

CID 91986718 (PubChem CID 91986718) has the molecular formula C21H31N3NaO5 and a molecular weight of 428.49 g/mol.

Molecular Properties

Compound NameCID 91986718
PubChem CID91986718
Molecular FormulaC21H31N3NaO5
Molecular Weight428.49 g/mol
Exact Mass428.22
IUPAC Name—
SMILESNCCCCC(NC(CCc1ccccc1)C(=O)O)C(=O)N1CCCC1C(=O)O.[Na]
InChIInChI=1S/C21H31N3O5.Na/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15;/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29);
InChIKeyYIQJJOKNXHVFQD-UHFFFAOYSA-N
XLogP0.85
TPSA132.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 50.85
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

(2S)-1-[(2S)-6-amino-2-[(1-carboxy-3-phenylpropyl)amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 6321211
(2R)-1-[(2R)-6-amino-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid;dihydrate
CID 133126820
(2S)-1-[(2S)-5-amino-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid
CID 14309035
(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[[(5S)-5-[[(1S)-1-carboxy-3-phenylpropyl]amino]-6-[(2S)-2-carboxypyrrolidin-1-yl]-6-oxohexyl]amino]-1-oxo-4-phenylbutan-2-yl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 131667858
(2S)-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-(4-fluorophenyl)propyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 70876164
1-[6-amino-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 13389797
1-[6-amino-2-(4-phenylbutan-2-ylamino)hexanoyl]pyrrolidine-2-carboxylic acid;methanol
CID 143094632
(2R)-1-[(2S)-6-amino-2-[[(2S)-1-[[(5S)-5-[[(1S)-1-carboxy-3-(2,3,4,5,6-pentadeuteriophenyl)propyl]amino]-6-[(2R)-2-carboxypyrrolidin-1-yl]-6-oxohexyl]amino]-1-oxo-4-phenylbutan-2-yl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 71749825
(2S)-2-[[6-amino-1-[(2S)-2-(carboxymethyl)pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-phenylbutanoic acid
CID 57029264
sodium;(2R)-1-[(2S)-6-amino-2-[[(1R)-1-carboxy-3-(2,3,4,5,6-pentadeuteriophenyl)propyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid;hydride
CID 132936622
(2S)-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-(4-chlorophenyl)propyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-5-amino-2-[[(1S)-1-carboxy-2-phenylethyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-6-amino-2-[[(2S)-4-(4-chlorophenyl)-1-ethoxy-1-oxobutan-2-yl]amino]hexanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-5-amino-2-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]pentanoyl]pyrrolidine-2-carboxylic acid
CID 160771342
(2S)-1-[(2S)-6-amino-2-[(2-amino-1-carboxy-3-phenylpropyl)amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 70056796

Frequently Asked Questions

What is the IUPAC name of CID 91986718?
The IUPAC name of CID 91986718 (CID 91986718) is not available.
What is the SMILES notation for CID 91986718?
The canonical SMILES for CID 91986718 is NCCCCC(NC(CCc1ccccc1)C(=O)O)C(=O)N1CCCC1C(=O)O.[Na].
What is the InChIKey of CID 91986718?
The InChIKey is YIQJJOKNXHVFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O5.Na/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15;/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29);.
What are the key properties of CID 91986718?
CID 91986718 has a molecular weight of 428.49 g/mol, XLogP of 0.85, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91986718 is sourced from PubChem (CID 91986718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).