tert-butyl N-[(1S)-2-[(2S,4S)-2-carbamoyl-4-methylpyrrolidin-1-yl]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate

C23H37N3O5 — CID 71203660

IUPACtert-butyl N-[(1S)-2-[(2S,4S)-2-carbamoyl-4-methylpyrrolidin-1-yl]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate
SMILESC[C@H]1C[C@@H](C(N)=O)N(C(=O)[C@@H](NC(=O)OC(C)(C)C)C23CC4CC(CC(O)(C4)C2)C3)C1
InChIInChI=1S/C23H37N3O5/c1-13-5-16(18(24)27)26(11-13)19(28)17(25-20(29)31-21(2,3)4)22-7-14-6-15(8-22)10-23(30,9-14)12-22/h13-17,30H,5-12H2,1-4H3,(H2,24,27)(H,25,29)/t13-,14?,15?,16-,17+,22?,23?/m0/s1
InChIKeyUIBGTORIEXNAID-BJHZFYGXSA-N
MW435.57 g/mol
LogP1.93
Rot. Bonds4

About tert-butyl N-[(1S)-2-[(2S,4S)-2-carbamoyl-4-methylpyrrolidin-1-yl]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate

tert-butyl N-[(1S)-2-[(2S,4S)-2-carbamoyl-4-methylpyrrolidin-1-yl]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate (PubChem CID 71203660) has the molecular formula C23H37N3O5 and a molecular weight of 435.57 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-[(2S,4S)-2-carbamoyl-4-methylpyrrolidin-1-yl]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2-[(2S,4S)-2-carbamoyl-4-methylpyrrolidin-1-yl]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate
PubChem CID71203660
Molecular FormulaC23H37N3O5
Molecular Weight435.57 g/mol
Exact Mass435.27
IUPAC Nametert-butyl N-[(1S)-2-[(2S,4S)-2-carbamoyl-4-methylpyrrolidin-1-yl]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate
SMILESC[C@H]1C[C@@H](C(N)=O)N(C(=O)[C@@H](NC(=O)OC(C)(C)C)C23CC4CC(CC(O)(C4)C2)C3)C1
InChIInChI=1S/C23H37N3O5/c1-13-5-16(18(24)27)26(11-13)19(28)17(25-20(29)31-21(2,3)4)22-7-14-6-15(8-22)10-23(30,9-14)12-22/h13-17,30H,5-12H2,1-4H3,(H2,24,27)(H,25,29)/t13-,14?,15?,16-,17+,22?,23?/m0/s1
InChIKeyUIBGTORIEXNAID-BJHZFYGXSA-N
XLogP1.93
TPSA121.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(1S)-2-[(2S,4S)-2-carbamoyl-4-methylpyrrolidin-1-yl]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-[(2S,4S)-2-carbamoyl-4-methylpyrrolidin-1-yl]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-2-[(2S,4S)-2-carbamoyl-4-methylpyrrolidin-1-yl]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate (CID 71203660) is tert-butyl N-[(1S)-2-[(2S,4S)-2-carbamoyl-4-methylpyrrolidin-1-yl]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-2-[(2S,4S)-2-carbamoyl-4-methylpyrrolidin-1-yl]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-2-[(2S,4S)-2-carbamoyl-4-methylpyrrolidin-1-yl]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate is C[C@H]1C[C@@H](C(N)=O)N(C(=O)[C@@H](NC(=O)OC(C)(C)C)C23CC4CC(CC(O)(C4)C2)C3)C1.
What is the InChIKey of tert-butyl N-[(1S)-2-[(2S,4S)-2-carbamoyl-4-methylpyrrolidin-1-yl]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate?
The InChIKey is UIBGTORIEXNAID-BJHZFYGXSA-N. The full InChI is InChI=1S/C23H37N3O5/c1-13-5-16(18(24)27)26(11-13)19(28)17(25-20(29)31-21(2,3)4)22-7-14-6-15(8-22)10-23(30,9-14)12-22/h13-17,30H,5-12H2,1-4H3,(H2,24,27)(H,25,29)/t13-,14?,15?,16-,17+,22?,23?/m0/s1.
What are the key properties of tert-butyl N-[(1S)-2-[(2S,4S)-2-carbamoyl-4-methylpyrrolidin-1-yl]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate?
tert-butyl N-[(1S)-2-[(2S,4S)-2-carbamoyl-4-methylpyrrolidin-1-yl]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate has a molecular weight of 435.57 g/mol, XLogP of 1.93, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-2-[(2S,4S)-2-carbamoyl-4-methylpyrrolidin-1-yl]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate is sourced from PubChem (CID 71203660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).