CID 88861301

C29H33AsFN6O9 — CID 88861301

IUPAC—
SMILESO=C(O)C[C@H]([As]C(=O)c1cc(OCC(=O)N2CCC[C@H]2C(=O)NC2CC2)n(-c2cccc(F)c2)n1)C(=O)N1CCN(C(=O)O)CC1
InChIInChI=1S/C29H33AsFN6O9/c31-17-3-1-4-19(13-17)37-24(46-16-23(38)36-8-2-5-22(36)27(42)32-18-6-7-18)15-21(33-37)26(41)30-20(14-25(39)40)28(43)34-9-11-35(12-10-34)29(44)45/h1,3-4,13,15,18,20,22H,2,5-12,14,16H2,(H,32,42)(H,39,40)(H,44,45)/t20-,22-/m0/s1
InChIKeyAIEYEFFFOCMEMM-UNMCSNQZSA-N
MW703.54 g/mol
LogP0.59
Rot. Bonds12

About CID 88861301

CID 88861301 (PubChem CID 88861301) has the molecular formula C29H33AsFN6O9 and a molecular weight of 703.54 g/mol.

Molecular Properties

Compound NameCID 88861301
PubChem CID88861301
Molecular FormulaC29H33AsFN6O9
Molecular Weight703.54 g/mol
Exact Mass703.15
IUPAC Name—
SMILESO=C(O)C[C@H]([As]C(=O)c1cc(OCC(=O)N2CCC[C@H]2C(=O)NC2CC2)n(-c2cccc(F)c2)n1)C(=O)N1CCN(C(=O)O)CC1
InChIInChI=1S/C29H33AsFN6O9/c31-17-3-1-4-19(13-17)37-24(46-16-23(38)36-8-2-5-22(36)27(42)32-18-6-7-18)15-21(33-37)26(41)30-20(14-25(39)40)28(43)34-9-11-35(12-10-34)29(44)45/h1,3-4,13,15,18,20,22H,2,5-12,14,16H2,(H,32,42)(H,39,40)(H,44,45)/t20-,22-/m0/s1
InChIKeyAIEYEFFFOCMEMM-UNMCSNQZSA-N
XLogP0.59
TPSA191.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500703.54
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-[3-carboxy-2-[[5-[2-[2-(2,2-difluoroethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-(3-fluorophenyl)pyrazole-3-carbonyl]amino]propanoyl]piperazine-1-carboxylic acid
CID 88861278
4-[2-[[5-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-(3-fluorophenyl)pyrazole-3-carbonyl]amino]-5-ethylperoxy-5-oxopentanoyl]piperazine-1-carboxylic acid
CID 88861254
(4S)-4-[[5-[2-[(2S)-2-(cyclopropylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-(3,4-difluorophenyl)pyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 66855130
(4S)-4-[[5-[2-[(2S)-2-(cyclopropylmethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-(3-fluorophenyl)pyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 66854927
cyclobutyl 4-[(2S)-2-[[5-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]propanoyl]piperazine-1-carboxylate
CID 66855435
4-[[5-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-[4-(3-methoxyphenyl)piperazin-1-yl]-5-oxopentanoic acid
CID 66855269
2-[[5-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-2-cyclohexylacetic acid
CID 66855109
ethyl 4-[3-acetamido-2-[[5-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]propanoyl]piperazine-1-carboxylate
CID 66855470
ethyl 4-[(2S)-4-amino-2-[[5-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]butanoyl]piperazine-1-carboxylate
CID 66854919
ethyl 4-[(2S)-2-[[5-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-ethoxy-5-oxopentanoyl]piperazine-1-carboxylate
CID 66855049
ethyl 4-[2-[[5-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]acetyl]piperazine-1-carboxylate
CID 66856023
butyl 4-[(2S)-2-[[5-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]propanoyl]piperazine-1-carboxylate
CID 66854715

Frequently Asked Questions

What is the IUPAC name of CID 88861301?
The IUPAC name of CID 88861301 (CID 88861301) is not available.
What is the SMILES notation for CID 88861301?
The canonical SMILES for CID 88861301 is O=C(O)C[C@H]([As]C(=O)c1cc(OCC(=O)N2CCC[C@H]2C(=O)NC2CC2)n(-c2cccc(F)c2)n1)C(=O)N1CCN(C(=O)O)CC1.
What is the InChIKey of CID 88861301?
The InChIKey is AIEYEFFFOCMEMM-UNMCSNQZSA-N. The full InChI is InChI=1S/C29H33AsFN6O9/c31-17-3-1-4-19(13-17)37-24(46-16-23(38)36-8-2-5-22(36)27(42)32-18-6-7-18)15-21(33-37)26(41)30-20(14-25(39)40)28(43)34-9-11-35(12-10-34)29(44)45/h1,3-4,13,15,18,20,22H,2,5-12,14,16H2,(H,32,42)(H,39,40)(H,44,45)/t20-,22-/m0/s1.
What are the key properties of CID 88861301?
CID 88861301 has a molecular weight of 703.54 g/mol, XLogP of 0.59, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88861301 is sourced from PubChem (CID 88861301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).