CID 90695532

C19H25N4O8+ — CID 90695532

IUPAC—
SMILES[CH2+]c1ccc(C(=O)NCCCCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)cn1
InChIInChI=1S/C19H24N4O8/c1-11-5-6-12(10-21-11)16(26)20-9-3-2-4-13(17(27)28)22-19(31)23-14(18(29)30)7-8-15(24)25/h5-6,10,13-14H,1-4,7-9H2,(H5-,20,22,23,24,25,26,27,28,29,30,31)/p+1
InChIKeyISCCDOKTCAIYOT-UHFFFAOYSA-O
MW437.43 g/mol
LogP0.23
Rot. Bonds13

About CID 90695532

CID 90695532 (PubChem CID 90695532) has the molecular formula C19H25N4O8+ and a molecular weight of 437.43 g/mol.

Molecular Properties

Compound NameCID 90695532
PubChem CID90695532
Molecular FormulaC19H25N4O8+
Molecular Weight437.43 g/mol
Exact Mass437.17
IUPAC Name—
SMILES[CH2+]c1ccc(C(=O)NCCCCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)cn1
InChIInChI=1S/C19H24N4O8/c1-11-5-6-12(10-21-11)16(26)20-9-3-2-4-13(17(27)28)22-19(31)23-14(18(29)30)7-8-15(24)25/h5-6,10,13-14H,1-4,7-9H2,(H5-,20,22,23,24,25,26,27,28,29,30,31)/p+1
InChIKeyISCCDOKTCAIYOT-UHFFFAOYSA-O
XLogP0.23
TPSA195.02 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.43
LogP ≤ 50.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[1-carboxy-5-[(6-methylpyridine-3-carbonyl)amino]pentyl]carbamoylamino]pentanedioic acid
CID 90695533
(4S)-4-[[(1S)-1-carboxy-5-[(4-methylbenzoyl)amino]pentyl]carbamoylamino]-5-oxohexanoic acid
CID 163560118
(2S)-2-[2-[(6-(18F)fluoropyridine-3-carbonyl)amino]ethylcarbamoylamino]pentanedioic acid
CID 158975913
2-[[(1S)-5-[(4-azidobenzoyl)amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 122616990
(2S)-2-[[1-carboxy-5-[(3-methylidenealumanylbenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid
CID 145300709
2-[[5-carboxy-5-[(4-fluorobenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid
CID 67178458
2-[[1-carboxy-5-[(4-methylcyclohexa-1,3-diene-1-carbonyl)amino]pentyl]carbamoylamino]pentanedioic acid
CID 130459847
2-[[1-carboxy-5-(phenylcarbamoylamino)pentyl]carbamoylamino]pentanedioic acid
CID 69004487
2-[[1-carboxy-5-[[4-[3-oxo-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butyl]benzoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 153294140
(2S)-2-[[(1S)-1-carboxy-5-[[4-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 71275662
(2S)-2-[[(1S)-1-carboxy-5-(propanoylamino)pentyl]carbamoylamino]pentanedioic acid
CID 118400178
(2S)-2-[[(1S)-1-carboxy-5-[[8-[[(5R)-5-carboxy-5-[[(2S)-2-[[(2S)-4-carboxy-2-[(6-fluoropyridine-3-carbonyl)amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 177043189

Frequently Asked Questions

What is the IUPAC name of CID 90695532?
The IUPAC name of CID 90695532 (CID 90695532) is not available.
What is the SMILES notation for CID 90695532?
The canonical SMILES for CID 90695532 is [CH2+]c1ccc(C(=O)NCCCCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)cn1.
What is the InChIKey of CID 90695532?
The InChIKey is ISCCDOKTCAIYOT-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H24N4O8/c1-11-5-6-12(10-21-11)16(26)20-9-3-2-4-13(17(27)28)22-19(31)23-14(18(29)30)7-8-15(24)25/h5-6,10,13-14H,1-4,7-9H2,(H5-,20,22,23,24,25,26,27,28,29,30,31)/p+1.
What are the key properties of CID 90695532?
CID 90695532 has a molecular weight of 437.43 g/mol, XLogP of 0.23, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90695532 is sourced from PubChem (CID 90695532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).