CID 123635365

C40H42N2O8P2S4 — CID 123635365

IUPAC—
SMILESCSC[C@@](C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.CSC[C@](C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.S=PP=S
InChIInChI=1S/2C20H21NO4S.P2S2/c2*1-20(12-26-2,18(22)23)21-19(24)25-11-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17;3-1-2-4/h2*3-10,17H,11-12H2,1-2H3,(H,21,24)(H,22,23);/t2*20-;/m10./s1
InChIKeyNHHVUHMTOHDFHF-DCSCKUOQSA-N
MW869.00 g/mol
LogP9.18
Rot. Bonds13

About CID 123635365

CID 123635365 (PubChem CID 123635365) has the molecular formula C40H42N2O8P2S4 and a molecular weight of 869.00 g/mol.

Molecular Properties

Compound NameCID 123635365
PubChem CID123635365
Molecular FormulaC40H42N2O8P2S4
Molecular Weight869.00 g/mol
Exact Mass868.13
IUPAC Name—
SMILESCSC[C@@](C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.CSC[C@](C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.S=PP=S
InChIInChI=1S/2C20H21NO4S.P2S2/c2*1-20(12-26-2,18(22)23)21-19(24)25-11-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17;3-1-2-4/h2*3-10,17H,11-12H2,1-2H3,(H,21,24)(H,22,23);/t2*20-;/m10./s1
InChIKeyNHHVUHMTOHDFHF-DCSCKUOQSA-N
XLogP9.18
TPSA151.26 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.00
LogP ≤ 59.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanedioic acid
CID 56924002
3-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoic acid
CID 104866483
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-methylsulfonylpropanoic acid
CID 91128209
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpent-4-ynoic acid
CID 51885237
2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylhept-6-enoic acid
CID 53395080
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-prop-2-enoxypropanoic acid
CID 58027950
(2S)-3-cyclohexyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoic acid
CID 154724956
2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylnon-8-enoic acid
CID 118797122
2-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 63310465
9H-fluoren-9-ylmethyl N-(1-fluoro-2-methyl-1-oxobutan-2-yl)carbamate
CID 10315254
(2R)-2-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 131697971
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid
CID 25132218

Frequently Asked Questions

What is the IUPAC name of CID 123635365?
The IUPAC name of CID 123635365 (CID 123635365) is not available.
What is the SMILES notation for CID 123635365?
The canonical SMILES for CID 123635365 is CSC[C@@](C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.CSC[C@](C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.S=PP=S.
What is the InChIKey of CID 123635365?
The InChIKey is NHHVUHMTOHDFHF-DCSCKUOQSA-N. The full InChI is InChI=1S/2C20H21NO4S.P2S2/c2*1-20(12-26-2,18(22)23)21-19(24)25-11-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17;3-1-2-4/h2*3-10,17H,11-12H2,1-2H3,(H,21,24)(H,22,23);/t2*20-;/m10./s1.
What are the key properties of CID 123635365?
CID 123635365 has a molecular weight of 869.00 g/mol, XLogP of 9.18, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123635365 is sourced from PubChem (CID 123635365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).