tert-butyl (3R)-3-[[(1S)-1-(6-methoxy-1H-benzimidazol-2-yl)-2-methylpropyl]carbamoyl]heptanoate

C24H37N3O4 — CID 42632282

IUPACtert-butyl (3R)-3-[[(1S)-1-(6-methoxy-1H-benzimidazol-2-yl)-2-methylpropyl]carbamoyl]heptanoate
SMILESCCCC[C@H](CC(=O)OC(C)(C)C)C(=O)N[C@H](c1nc2ccc(OC)cc2[nH]1)C(C)C
InChIInChI=1S/C24H37N3O4/c1-8-9-10-16(13-20(28)31-24(4,5)6)23(29)27-21(15(2)3)22-25-18-12-11-17(30-7)14-19(18)26-22/h11-12,14-16,21H,8-10,13H2,1-7H3,(H,25,26)(H,27,29)/t16-,21+/m1/s1
InChIKeyNVIBENIEFMQSOD-IERDGZPVSA-N
MW431.58 g/mol
LogP4.92
Rot. Bonds10

About tert-butyl (3R)-3-[[(1S)-1-(6-methoxy-1H-benzimidazol-2-yl)-2-methylpropyl]carbamoyl]heptanoate

tert-butyl (3R)-3-[[(1S)-1-(6-methoxy-1H-benzimidazol-2-yl)-2-methylpropyl]carbamoyl]heptanoate (PubChem CID 42632282) has the molecular formula C24H37N3O4 and a molecular weight of 431.58 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[(1S)-1-(6-methoxy-1H-benzimidazol-2-yl)-2-methylpropyl]carbamoyl]heptanoate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[(1S)-1-(6-methoxy-1H-benzimidazol-2-yl)-2-methylpropyl]carbamoyl]heptanoate
PubChem CID42632282
Molecular FormulaC24H37N3O4
Molecular Weight431.58 g/mol
Exact Mass431.28
IUPAC Nametert-butyl (3R)-3-[[(1S)-1-(6-methoxy-1H-benzimidazol-2-yl)-2-methylpropyl]carbamoyl]heptanoate
SMILESCCCC[C@H](CC(=O)OC(C)(C)C)C(=O)N[C@H](c1nc2ccc(OC)cc2[nH]1)C(C)C
InChIInChI=1S/C24H37N3O4/c1-8-9-10-16(13-20(28)31-24(4,5)6)23(29)27-21(15(2)3)22-25-18-12-11-17(30-7)14-19(18)26-22/h11-12,14-16,21H,8-10,13H2,1-7H3,(H,25,26)(H,27,29)/t16-,21+/m1/s1
InChIKeyNVIBENIEFMQSOD-IERDGZPVSA-N
XLogP4.92
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[(1S)-1-(6-methoxy-1H-benzimidazol-2-yl)-2-methylpropyl]carbamoyl]heptanoate?
The IUPAC name of tert-butyl (3R)-3-[[(1S)-1-(6-methoxy-1H-benzimidazol-2-yl)-2-methylpropyl]carbamoyl]heptanoate (CID 42632282) is tert-butyl (3R)-3-[[(1S)-1-(6-methoxy-1H-benzimidazol-2-yl)-2-methylpropyl]carbamoyl]heptanoate.
What is the SMILES notation for tert-butyl (3R)-3-[[(1S)-1-(6-methoxy-1H-benzimidazol-2-yl)-2-methylpropyl]carbamoyl]heptanoate?
The canonical SMILES for tert-butyl (3R)-3-[[(1S)-1-(6-methoxy-1H-benzimidazol-2-yl)-2-methylpropyl]carbamoyl]heptanoate is CCCC[C@H](CC(=O)OC(C)(C)C)C(=O)N[C@H](c1nc2ccc(OC)cc2[nH]1)C(C)C.
What is the InChIKey of tert-butyl (3R)-3-[[(1S)-1-(6-methoxy-1H-benzimidazol-2-yl)-2-methylpropyl]carbamoyl]heptanoate?
The InChIKey is NVIBENIEFMQSOD-IERDGZPVSA-N. The full InChI is InChI=1S/C24H37N3O4/c1-8-9-10-16(13-20(28)31-24(4,5)6)23(29)27-21(15(2)3)22-25-18-12-11-17(30-7)14-19(18)26-22/h11-12,14-16,21H,8-10,13H2,1-7H3,(H,25,26)(H,27,29)/t16-,21+/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[(1S)-1-(6-methoxy-1H-benzimidazol-2-yl)-2-methylpropyl]carbamoyl]heptanoate?
tert-butyl (3R)-3-[[(1S)-1-(6-methoxy-1H-benzimidazol-2-yl)-2-methylpropyl]carbamoyl]heptanoate has a molecular weight of 431.58 g/mol, XLogP of 4.92, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[(1S)-1-(6-methoxy-1H-benzimidazol-2-yl)-2-methylpropyl]carbamoyl]heptanoate is sourced from PubChem (CID 42632282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).