CID 67580790

C36H56ClN2O5Si — CID 67580790

IUPAC—
SMILESCc1ccc(CCCCCO[C@@H](C(=O)N(C)CCCCCNc2ccc(C)c(Cl)c2)[C@@](O[Si](C)C)(C(=O)O)C(C)(C)C)cc1C
InChIInChI=1S/C36H56ClN2O5Si/c1-26-17-19-29(24-28(26)3)16-12-10-15-23-43-32(36(34(41)42,35(4,5)6)44-45(8)9)33(40)39(7)22-14-11-13-21-38-30-20-18-27(2)31(37)25-30/h17-20,24-25,32,38H,10-16,21-23H2,1-9H3,(H,41,42)/t32-,36+/m0/s1
InChIKeyHQQXQSPJVNRTTQ-LBHUVFDKSA-N
MW660.39 g/mol
LogP8.24
Rot. Bonds19

About CID 67580790

CID 67580790 (PubChem CID 67580790) has the molecular formula C36H56ClN2O5Si and a molecular weight of 660.39 g/mol.

Molecular Properties

Compound NameCID 67580790
PubChem CID67580790
Molecular FormulaC36H56ClN2O5Si
Molecular Weight660.39 g/mol
Exact Mass659.36
IUPAC Name—
SMILESCc1ccc(CCCCCO[C@@H](C(=O)N(C)CCCCCNc2ccc(C)c(Cl)c2)[C@@](O[Si](C)C)(C(=O)O)C(C)(C)C)cc1C
InChIInChI=1S/C36H56ClN2O5Si/c1-26-17-19-29(24-28(26)3)16-12-10-15-23-43-32(36(34(41)42,35(4,5)6)44-45(8)9)33(40)39(7)22-14-11-13-21-38-30-20-18-27(2)31(37)25-30/h17-20,24-25,32,38H,10-16,21-23H2,1-9H3,(H,41,42)/t32-,36+/m0/s1
InChIKeyHQQXQSPJVNRTTQ-LBHUVFDKSA-N
XLogP8.24
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.39
LogP ≤ 58.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R)-2-(carboxymethoxy)-4-[5-(3,4-dimethylanilino)pentyl-methylamino]-3-[5-(3,4-dimethylphenyl)pentoxy]-4-oxobutanoic acid
CID 67580800
2-(carboxymethoxy)-3-[4-(3-chloro-4-methylanilino)butoxy]-4-[7-(3,4-dimethylphenyl)heptylamino]-4-oxobutanoic acid
CID 67582020
(2R,3R)-4-[5-(1-benzothiophen-5-ylamino)pentyl-methylamino]-2-(carboxymethoxy)-3-[5-(3,4-dimethylphenyl)pentoxy]-4-oxobutanoic acid
CID 139892932
4-[5-(1-benzothiophen-6-ylamino)pentyl-methylamino]-2-(carboxymethoxy)-3-[5-(3,4-dimethylphenyl)pentoxy]-4-oxobutanoic acid
CID 139892963
2-(carboxymethoxy)-3-[4-(3-chloro-4-methylanilino)butoxy]-4-[6-(4-chlorophenyl)hexylamino]-4-oxobutanoic acid
CID 67581486
2-(carboxymethoxy)-3-[4-(3-chloro-4-methylanilino)butoxy]-4-(6-naphthalen-2-ylhexylamino)-4-oxobutanoic acid
CID 67580607
2-(carboxymethoxy)-4-[5-(3-chloro-4-methylphenyl)pentylamino]-3-[5-(3,4-dimethylphenyl)pentoxy]-4-oxobutanoic acid
CID 67582387
(2R,3R)-2-(carboxymethoxy)-3-[5-(3,4-dimethylphenyl)pentoxy]-4-[methyl(5-naphthalen-2-ylpentyl)amino]-4-oxobutanoic acid
CID 67580531
4-[5-(3,4-dimethylanilino)pentyl-methylamino]-4-oxobutanoic acid
CID 142643636
3-[5-(3,4-dimethylphenyl)pentoxy]-2-hydroxy-4-[5-(3-methoxyphenyl)hex-4-enyl-methylamino]-4-oxobutanoic acid
CID 139893071
3-[4-(2,3-dihydro-1H-inden-5-ylamino)butoxy]-2-(2-ethoxy-2-oxoethoxy)-4-[methyl(5-naphthalen-2-ylpentyl)amino]-4-oxobutanoic acid
CID 67582416
2-chloro-4-[4-[methyl(propan-2-yl)amino]butylamino]benzoic acid
CID 62945606

Frequently Asked Questions

What is the IUPAC name of CID 67580790?
The IUPAC name of CID 67580790 (CID 67580790) is not available.
What is the SMILES notation for CID 67580790?
The canonical SMILES for CID 67580790 is Cc1ccc(CCCCCO[C@@H](C(=O)N(C)CCCCCNc2ccc(C)c(Cl)c2)[C@@](O[Si](C)C)(C(=O)O)C(C)(C)C)cc1C.
What is the InChIKey of CID 67580790?
The InChIKey is HQQXQSPJVNRTTQ-LBHUVFDKSA-N. The full InChI is InChI=1S/C36H56ClN2O5Si/c1-26-17-19-29(24-28(26)3)16-12-10-15-23-43-32(36(34(41)42,35(4,5)6)44-45(8)9)33(40)39(7)22-14-11-13-21-38-30-20-18-27(2)31(37)25-30/h17-20,24-25,32,38H,10-16,21-23H2,1-9H3,(H,41,42)/t32-,36+/m0/s1.
What are the key properties of CID 67580790?
CID 67580790 has a molecular weight of 660.39 g/mol, XLogP of 8.24, 19 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 67580790 is sourced from PubChem (CID 67580790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).