CID 70206677

C32H30N3O9P — CID 70206677

IUPAC—
SMILESCC(NC(=O)C(C)(Cc1cn(C(=O)OCOP(=O)=O)c2ccccc12)NC(=O)OCc1cc2ccccc2o1)c1ccccc1
InChIInChI=1S/C32H30N3O9P/c1-21(22-10-4-3-5-11-22)33-29(36)32(2,34-30(37)41-19-25-16-23-12-6-9-15-28(23)44-25)17-24-18-35(27-14-8-7-13-26(24)27)31(38)42-20-43-45(39)40/h3-16,18,21H,17,19-20H2,1-2H3,(H,33,36)(H,34,37)
InChIKeyXIFOGMWBAOCXGV-UHFFFAOYSA-N
MW631.58 g/mol
LogP6.54
Rot. Bonds11

About CID 70206677

CID 70206677 (PubChem CID 70206677) has the molecular formula C32H30N3O9P and a molecular weight of 631.58 g/mol.

Molecular Properties

Compound NameCID 70206677
PubChem CID70206677
Molecular FormulaC32H30N3O9P
Molecular Weight631.58 g/mol
Exact Mass631.17
IUPAC Name—
SMILESCC(NC(=O)C(C)(Cc1cn(C(=O)OCOP(=O)=O)c2ccccc12)NC(=O)OCc1cc2ccccc2o1)c1ccccc1
InChIInChI=1S/C32H30N3O9P/c1-21(22-10-4-3-5-11-22)33-29(36)32(2,34-30(37)41-19-25-16-23-12-6-9-15-28(23)44-25)17-24-18-35(27-14-8-7-13-26(24)27)31(38)42-20-43-45(39)40/h3-16,18,21H,17,19-20H2,1-2H3,(H,33,36)(H,34,37)
InChIKeyXIFOGMWBAOCXGV-UHFFFAOYSA-N
XLogP6.54
TPSA155.17 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.58
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(4-methoxybenzoyl)oxymethyl 3-[(2R)-2-(1-benzofuran-2-ylmethoxycarbonylamino)-2-methyl-3-oxo-3-[[(1S)-1-phenylethyl]amino]propyl]indole-1-carboxylate
CID 59960658
[4-(phosphonooxymethyl)benzoyl]oxymethyl 3-[(2R)-2-(1-benzofuran-2-ylmethoxycarbonylamino)-2-methyl-3-oxo-3-[[(1S)-1-phenylethyl]amino]propyl]indole-1-carboxylate
CID 15524070
1-benzofuran-2-ylmethyl N-[(2R)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[[(1S)-1-pyridin-4-ylethyl]amino]propan-2-yl]carbamate
CID 10435926
[(2R)-2-[[(2R)-2-(1-benzofuran-2-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-2-phenylethyl] (2S)-2-amino-4-methylpentanoate
CID 165366711
2-(1-benzofuran-2-ylmethylamino)-3-(1H-indol-3-yl)-2-methyl-N-(1-phenylethyl)propanamide
CID 18409589
(2R)-2-(1-benzofuran-2-ylmethylamino)-2-[(dimethylamino)methyl]-3-[1-[(dimethylamino)methyl]indol-3-yl]-N-[(1S)-1-phenylethyl]propanamide
CID 10280867
benzyl N-[(2R)-3-(1H-indol-3-yl)-1-[1-(4-methoxyphenyl)ethylamino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 54398471
2-(1-benzofuran-2-ylmethylamino)-N-[1-[4-(dimethylamino)phenyl]ethyl]-3-(1H-indol-3-yl)-2-methylpropanamide
CID 18409670
(2-methyl-1-phenylpropyl) N-[(2R)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]carbamate
CID 10577242
(2S)-2-(1-benzofuran-2-ylmethylamino)-2-(hydroxymethyl)-3-(1H-indol-3-yl)-N-[(1S)-1-phenylethyl]propanamide
CID 10205272
2-dibenzofuran-2-yloxy-N-(1-phenylethyl)acetamide
CID 3648980
methyl 3-(aminomethyl)indole-1-carboxylate
CID 155065457

Frequently Asked Questions

What is the IUPAC name of CID 70206677?
The IUPAC name of CID 70206677 (CID 70206677) is not available.
What is the SMILES notation for CID 70206677?
The canonical SMILES for CID 70206677 is CC(NC(=O)C(C)(Cc1cn(C(=O)OCOP(=O)=O)c2ccccc12)NC(=O)OCc1cc2ccccc2o1)c1ccccc1.
What is the InChIKey of CID 70206677?
The InChIKey is XIFOGMWBAOCXGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N3O9P/c1-21(22-10-4-3-5-11-22)33-29(36)32(2,34-30(37)41-19-25-16-23-12-6-9-15-28(23)44-25)17-24-18-35(27-14-8-7-13-26(24)27)31(38)42-20-43-45(39)40/h3-16,18,21H,17,19-20H2,1-2H3,(H,33,36)(H,34,37).
What are the key properties of CID 70206677?
CID 70206677 has a molecular weight of 631.58 g/mol, XLogP of 6.54, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70206677 is sourced from PubChem (CID 70206677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).