CID 156588848

C26H27KN3O10 — CID 156588848

IUPAC—
SMILESCOc1cc(N(CC(=O)O)CC(=O)O)c2nc(COc3cc(C)ccc3N(CC(=O)O)CC(=O)O)ccc2c1.[K]
InChIInChI=1S/C26H27N3O10.K/c1-15-3-6-19(28(10-22(30)31)11-23(32)33)21(7-15)39-14-17-5-4-16-8-18(38-2)9-20(26(16)27-17)29(12-24(34)35)13-25(36)37;/h3-9H,10-14H2,1-2H3,(H,30,31)(H,32,33)(H,34,35)(H,36,37);
InChIKeyLXPOMWPJEXFSRN-UHFFFAOYSA-N
MW580.61 g/mol
LogP1.70
Rot. Bonds14

About CID 156588848

CID 156588848 (PubChem CID 156588848) has the molecular formula C26H27KN3O10 and a molecular weight of 580.61 g/mol.

Molecular Properties

Compound NameCID 156588848
PubChem CID156588848
Molecular FormulaC26H27KN3O10
Molecular Weight580.61 g/mol
Exact Mass580.13
IUPAC Name—
SMILESCOc1cc(N(CC(=O)O)CC(=O)O)c2nc(COc3cc(C)ccc3N(CC(=O)O)CC(=O)O)ccc2c1.[K]
InChIInChI=1S/C26H27N3O10.K/c1-15-3-6-19(28(10-22(30)31)11-23(32)33)21(7-15)39-14-17-5-4-16-8-18(38-2)9-20(26(16)27-17)29(12-24(34)35)13-25(36)37;/h3-9H,10-14H2,1-2H3,(H,30,31)(H,32,33)(H,34,35)(H,36,37);
InChIKeyLXPOMWPJEXFSRN-UHFFFAOYSA-N
XLogP1.70
TPSA187.03 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.61
LogP ≤ 51.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

4-[bis(carboxymethyl)amino]-3-[2-[2-[bis(carboxymethyl)amino]-5-methylphenoxy]ethoxy]benzoic acid
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CID 6439024
2-[N-(carboxymethyl)-2-methoxy-5-methylanilino]acetic acid
CID 94690899
4-[(E)-2-[4-[bis(carboxymethyl)amino]-3-[2-[2-[bis(carboxymethyl)amino]-5-methylphenoxy]ethoxy]phenyl]ethenyl]benzoic acid
CID 15257857
3,3'-DIMETHOXYBENZIDINE-N,N,N',N'-TETRAACETIC ACID, TETRASODIUM SALT
CID 126960353
2-[N-(carboxymethyl)-4-methoxyanilino]acetic acid
CID 4712243
2-[(2-fluoro-4-methoxyphenyl)methoxy]-4-methylbenzoic acid
CID 102875976
2-[4-(dimethylamino)-6,8-dimethoxyquinolin-2-yl]acetic acid
CID 39234665
2-[N-(2-hydroxyethyl)-2-methoxy-4-methylanilino]ethanol
CID 163824438
1-[2-[(4-methoxy-6-methyl-2-pyridinyl)methoxy]-4-methylphenyl]ethanol
CID 82888130
2-[(4-methoxy-6-methyl-2-pyridinyl)methoxy]-5-methylbenzaldehyde
CID 82893166
2-methoxy-N-methyl-N-(4-methyl-2-phenylmethoxyphenyl)benzamide
CID 140987457

Frequently Asked Questions

What is the IUPAC name of CID 156588848?
The IUPAC name of CID 156588848 (CID 156588848) is not available.
What is the SMILES notation for CID 156588848?
The canonical SMILES for CID 156588848 is COc1cc(N(CC(=O)O)CC(=O)O)c2nc(COc3cc(C)ccc3N(CC(=O)O)CC(=O)O)ccc2c1.[K].
What is the InChIKey of CID 156588848?
The InChIKey is LXPOMWPJEXFSRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O10.K/c1-15-3-6-19(28(10-22(30)31)11-23(32)33)21(7-15)39-14-17-5-4-16-8-18(38-2)9-20(26(16)27-17)29(12-24(34)35)13-25(36)37;/h3-9H,10-14H2,1-2H3,(H,30,31)(H,32,33)(H,34,35)(H,36,37);.
What are the key properties of CID 156588848?
CID 156588848 has a molecular weight of 580.61 g/mol, XLogP of 1.70, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156588848 is sourced from PubChem (CID 156588848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).