[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (5R,7R)-3-(4-methylphenyl)adamantane-1-carboxylate

C27H29N3O4 — CID 98593509

IUPAC[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (5R,7R)-3-(4-methylphenyl)adamantane-1-carboxylate
SMILESCc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)OCC(=O)Nc5ccc6[nH]c(=O)[nH]c6c5)(C4)C2)C3)cc1
InChIInChI=1S/C27H29N3O4/c1-16-2-4-19(5-3-16)26-10-17-8-18(11-26)13-27(12-17,15-26)24(32)34-14-23(31)28-20-6-7-21-22(9-20)30-25(33)29-21/h2-7,9,17-18H,8,10-15H2,1H3,(H,28,31)(H2,29,30,33)/t17-,18-,26?,27?/m1/s1
InChIKeyKOQFMKALKRZGTB-HVRNZWLGSA-N
MW459.55 g/mol
LogP4.18
Rot. Bonds5

About [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (5R,7R)-3-(4-methylphenyl)adamantane-1-carboxylate

[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (5R,7R)-3-(4-methylphenyl)adamantane-1-carboxylate (PubChem CID 98593509) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (5R,7R)-3-(4-methylphenyl)adamantane-1-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (5R,7R)-3-(4-methylphenyl)adamantane-1-carboxylate
PubChem CID98593509
Molecular FormulaC27H29N3O4
Molecular Weight459.55 g/mol
Exact Mass459.22
IUPAC Name[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (5R,7R)-3-(4-methylphenyl)adamantane-1-carboxylate
SMILESCc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)OCC(=O)Nc5ccc6[nH]c(=O)[nH]c6c5)(C4)C2)C3)cc1
InChIInChI=1S/C27H29N3O4/c1-16-2-4-19(5-3-16)26-10-17-8-18(11-26)13-27(12-17,15-26)24(32)34-14-23(31)28-20-6-7-21-22(9-20)30-25(33)29-21/h2-7,9,17-18H,8,10-15H2,1H3,(H,28,31)(H2,29,30,33)/t17-,18-,26?,27?/m1/s1
InChIKeyKOQFMKALKRZGTB-HVRNZWLGSA-N
XLogP4.18
TPSA104.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (5R,7R)-3-(4-methylphenyl)adamantane-1-carboxylate?
The IUPAC name of [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (5R,7R)-3-(4-methylphenyl)adamantane-1-carboxylate (CID 98593509) is [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (5R,7R)-3-(4-methylphenyl)adamantane-1-carboxylate.
What is the SMILES notation for [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (5R,7R)-3-(4-methylphenyl)adamantane-1-carboxylate?
The canonical SMILES for [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (5R,7R)-3-(4-methylphenyl)adamantane-1-carboxylate is Cc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)OCC(=O)Nc5ccc6[nH]c(=O)[nH]c6c5)(C4)C2)C3)cc1.
What is the InChIKey of [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (5R,7R)-3-(4-methylphenyl)adamantane-1-carboxylate?
The InChIKey is KOQFMKALKRZGTB-HVRNZWLGSA-N. The full InChI is InChI=1S/C27H29N3O4/c1-16-2-4-19(5-3-16)26-10-17-8-18(11-26)13-27(12-17,15-26)24(32)34-14-23(31)28-20-6-7-21-22(9-20)30-25(33)29-21/h2-7,9,17-18H,8,10-15H2,1H3,(H,28,31)(H2,29,30,33)/t17-,18-,26?,27?/m1/s1.
What are the key properties of [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (5R,7R)-3-(4-methylphenyl)adamantane-1-carboxylate?
[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (5R,7R)-3-(4-methylphenyl)adamantane-1-carboxylate has a molecular weight of 459.55 g/mol, XLogP of 4.18, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (5R,7R)-3-(4-methylphenyl)adamantane-1-carboxylate is sourced from PubChem (CID 98593509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).