CID 58299485

C25H31N6O6 — CID 58299485

IUPAC—
SMILESCc1ccc(/C=N/Nc2ccc(C(=O)NCCCC[CH]NC(=O)NC(CCC(=O)O)C(=O)O)cn2)cc1
InChIInChI=1S/C25H31N6O6/c1-17-5-7-18(8-6-17)15-29-31-21-11-9-19(16-28-21)23(34)26-13-3-2-4-14-27-25(37)30-20(24(35)36)10-12-22(32)33/h5-9,11,14-16,20H,2-4,10,12-13H2,1H3,(H,26,34)(H,28,31)(H,32,33)(H,35,36)(H2,27,30,37)/b29-15+
InChIKeyURDBZQAAPHMQAA-WKULSOCRSA-N
MW511.56 g/mol
LogP2.52
Rot. Bonds15

About CID 58299485

CID 58299485 (PubChem CID 58299485) has the molecular formula C25H31N6O6 and a molecular weight of 511.56 g/mol.

Molecular Properties

Compound NameCID 58299485
PubChem CID58299485
Molecular FormulaC25H31N6O6
Molecular Weight511.56 g/mol
Exact Mass511.23
IUPAC Name—
SMILESCc1ccc(/C=N/Nc2ccc(C(=O)NCCCC[CH]NC(=O)NC(CCC(=O)O)C(=O)O)cn2)cc1
InChIInChI=1S/C25H31N6O6/c1-17-5-7-18(8-6-17)15-29-31-21-11-9-19(16-28-21)23(34)26-13-3-2-4-14-27-25(37)30-20(24(35)36)10-12-22(32)33/h5-9,11,14-16,20H,2-4,10,12-13H2,1H3,(H,26,34)(H,28,31)(H,32,33)(H,35,36)(H2,27,30,37)/b29-15+
InChIKeyURDBZQAAPHMQAA-WKULSOCRSA-N
XLogP2.52
TPSA182.11 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.56
LogP ≤ 52.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[5-[[4-[(2Z)-2-[(4-fluorophenyl)methylidene]hydrazinyl]benzoyl]amino]pentylcarbamoylamino]pentanedioic acid
CID 88933533
2-[[1-carboxy-5-[(6-methylpyridine-3-carbonyl)amino]pentyl]carbamoylamino]pentanedioic acid
CID 90695533
N-heptyl-6-[2-[[4-(hexylcarbamoyl)phenyl]methylidene]hydrazinyl]pyridine-3-carboxamide
CID 118332905
pentakis(carbon dioxide);4-[5-[(2-(18F)fluoropyridine-4-carbonyl)amino]pentylcarbamoylamino]pentanoic acid;4-[5-[(6-(18F)fluoropyridine-3-carbonyl)amino]pentylcarbamoylamino]pentanoic acid;4-[2-[(2-(18F)fluoro-4-pyridinyl)methylsulfanyl]ethylcarbamoylamino]pentanoic acid;4-[5-[(3-(125I)iodobenzoyl)amino]pentylcarbamoylamino]pentanoic acid;2-[5-[[6-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]pentylcarbamoylamino]pentanedioic acid
CID 172954273
carbon dioxide;2-[5-[[4-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]benzoyl]amino]pentylcarbamoylamino]pentanedioic acid
CID 172953487
(4S)-4-[[(1S)-1-carboxy-5-[(4-methylbenzoyl)amino]pentyl]carbamoylamino]-5-oxohexanoic acid
CID 163560118
CID 90695532
CID 90695532
(2S)-2-[2-[(6-(18F)fluoropyridine-3-carbonyl)amino]ethylcarbamoylamino]pentanedioic acid
CID 158975913
[[5-[[1-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]hydrazinylidene]technetium(4+)
CID 153278375
methyl N'-[4-[[4-[(Z)-[(5-acetyl-2-pyridinyl)hydrazinylidene]methyl]benzoyl]amino]butyl]carbamimidate
CID 91129864
(2S)-2-[[(1S)-1-carboxy-5-[(4-methylbenzoyl)amino]pentyl]carbamoyloxy]pentanedioic acid
CID 145069158
2-[[(1S)-1-carboxy-5-[(2-fluoro-4-methylbenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid
CID 145069075

Frequently Asked Questions

What is the IUPAC name of CID 58299485?
The IUPAC name of CID 58299485 (CID 58299485) is not available.
What is the SMILES notation for CID 58299485?
The canonical SMILES for CID 58299485 is Cc1ccc(/C=N/Nc2ccc(C(=O)NCCCC[CH]NC(=O)NC(CCC(=O)O)C(=O)O)cn2)cc1.
What is the InChIKey of CID 58299485?
The InChIKey is URDBZQAAPHMQAA-WKULSOCRSA-N. The full InChI is InChI=1S/C25H31N6O6/c1-17-5-7-18(8-6-17)15-29-31-21-11-9-19(16-28-21)23(34)26-13-3-2-4-14-27-25(37)30-20(24(35)36)10-12-22(32)33/h5-9,11,14-16,20H,2-4,10,12-13H2,1H3,(H,26,34)(H,28,31)(H,32,33)(H,35,36)(H2,27,30,37)/b29-15+.
What are the key properties of CID 58299485?
CID 58299485 has a molecular weight of 511.56 g/mol, XLogP of 2.52, 15 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58299485 is sourced from PubChem (CID 58299485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).