tert-butyl-[(1R)-2-[(1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(5R,7R)-3-hydroxy-1-adamantyl]-2-oxoethyl]carbamic acid

C23H35N3O5 — CID 100912055

IUPACtert-butyl-[(1R)-2-[(1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(5R,7R)-3-hydroxy-1-adamantyl]-2-oxoethyl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@@H](C(=O)N1[C@H](C(N)=O)C[C@@H]2C[C@@H]21)C12C[C@H]3C[C@@H](CC(O)(C3)C1)C2
InChIInChI=1S/C23H35N3O5/c1-21(2,3)26(20(29)30)17(19(28)25-15-5-14(15)6-16(25)18(24)27)22-7-12-4-13(8-22)10-23(31,9-12)11-22/h12-17,31H,4-11H2,1-3H3,(H2,24,27)(H,29,30)/t12-,13-,14+,15+,16+,17+,22?,23?/m1/s1
InChIKeyNSVTXLTWVSGWNM-KAYHYHIPSA-N
MW433.55 g/mol
LogP1.94
Rot. Bonds4

About tert-butyl-[(1R)-2-[(1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(5R,7R)-3-hydroxy-1-adamantyl]-2-oxoethyl]carbamic acid

tert-butyl-[(1R)-2-[(1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(5R,7R)-3-hydroxy-1-adamantyl]-2-oxoethyl]carbamic acid (PubChem CID 100912055) has the molecular formula C23H35N3O5 and a molecular weight of 433.55 g/mol. Its IUPAC name is tert-butyl-[(1R)-2-[(1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(5R,7R)-3-hydroxy-1-adamantyl]-2-oxoethyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(1R)-2-[(1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(5R,7R)-3-hydroxy-1-adamantyl]-2-oxoethyl]carbamic acid
PubChem CID100912055
Molecular FormulaC23H35N3O5
Molecular Weight433.55 g/mol
Exact Mass433.26
IUPAC Nametert-butyl-[(1R)-2-[(1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(5R,7R)-3-hydroxy-1-adamantyl]-2-oxoethyl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@@H](C(=O)N1[C@H](C(N)=O)C[C@@H]2C[C@@H]21)C12C[C@H]3C[C@@H](CC(O)(C3)C1)C2
InChIInChI=1S/C23H35N3O5/c1-21(2,3)26(20(29)30)17(19(28)25-15-5-14(15)6-16(25)18(24)27)22-7-12-4-13(8-22)10-23(31,9-12)11-22/h12-17,31H,4-11H2,1-3H3,(H2,24,27)(H,29,30)/t12-,13-,14+,15+,16+,17+,22?,23?/m1/s1
InChIKeyNSVTXLTWVSGWNM-KAYHYHIPSA-N
XLogP1.94
TPSA124.17 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze tert-butyl-[(1R)-2-[(1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(5R,7R)-3-hydroxy-1-adamantyl]-2-oxoethyl]carbamic acid with MolForge

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Launch Full Analysis

Related Compounds

(1S,3S,5S)-2-[(2S)-2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride
CID 175673320
(1S,3S,5S)-2-[(2S)-2-(3-hydroxy-1-adamantyl)-2-(tritylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 121454404
tert-butyl N-[(1S)-2-[(1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(3R,5S)-3,5-dihydroxy-1-adamantyl]-2-oxoethyl]carbamate
CID 169433797
(1S,5S)-2-[2-[(5S,7S)-3-hydroxy-1-adamantyl]-2-oxoacetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 140711071
(3S,5S)-2-[2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 90287705
(2S)-2-amino-2-(3-hydroxy-1-adamantyl)-1-[(1S,3R,5S)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]ethanone
CID 59264906
(1R,3S,5R)-2-[2-amino-2-[(5S)-3-hydroxy-1-adamantyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 134694638
(1S,3S,5S)-2-[(2S)-2-amino-2-[(5S,7R)-3-hydroxy-1-adamantyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;dihydrate;hydrochloride
CID 56953550
CID 158419046
CID 158419046
(1S,3S,5S)-2-[(2S)-2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile acetate
CID 131744328
tert-butyl N-[2-[(6S)-3-carbamoyl-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate
CID 144664550
(1S,3S,5S)-2-[(2S)-2-amino-2-[(5S,7R)-3-hydroxy-1-adamantyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;(2R,3R)-2,3-dihydroxybutanedioic acid
CID 91758768

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1R)-2-[(1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(5R,7R)-3-hydroxy-1-adamantyl]-2-oxoethyl]carbamic acid?
The IUPAC name of tert-butyl-[(1R)-2-[(1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(5R,7R)-3-hydroxy-1-adamantyl]-2-oxoethyl]carbamic acid (CID 100912055) is tert-butyl-[(1R)-2-[(1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(5R,7R)-3-hydroxy-1-adamantyl]-2-oxoethyl]carbamic acid.
What is the SMILES notation for tert-butyl-[(1R)-2-[(1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(5R,7R)-3-hydroxy-1-adamantyl]-2-oxoethyl]carbamic acid?
The canonical SMILES for tert-butyl-[(1R)-2-[(1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(5R,7R)-3-hydroxy-1-adamantyl]-2-oxoethyl]carbamic acid is CC(C)(C)N(C(=O)O)[C@@H](C(=O)N1[C@H](C(N)=O)C[C@@H]2C[C@@H]21)C12C[C@H]3C[C@@H](CC(O)(C3)C1)C2.
What is the InChIKey of tert-butyl-[(1R)-2-[(1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(5R,7R)-3-hydroxy-1-adamantyl]-2-oxoethyl]carbamic acid?
The InChIKey is NSVTXLTWVSGWNM-KAYHYHIPSA-N. The full InChI is InChI=1S/C23H35N3O5/c1-21(2,3)26(20(29)30)17(19(28)25-15-5-14(15)6-16(25)18(24)27)22-7-12-4-13(8-22)10-23(31,9-12)11-22/h12-17,31H,4-11H2,1-3H3,(H2,24,27)(H,29,30)/t12-,13-,14+,15+,16+,17+,22?,23?/m1/s1.
What are the key properties of tert-butyl-[(1R)-2-[(1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(5R,7R)-3-hydroxy-1-adamantyl]-2-oxoethyl]carbamic acid?
tert-butyl-[(1R)-2-[(1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(5R,7R)-3-hydroxy-1-adamantyl]-2-oxoethyl]carbamic acid has a molecular weight of 433.55 g/mol, XLogP of 1.94, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(1R)-2-[(1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(5R,7R)-3-hydroxy-1-adamantyl]-2-oxoethyl]carbamic acid is sourced from PubChem (CID 100912055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).