tert-butyl N-[(1S)-2-[[(1R)-3-amino-3-oxo-1-phenylpropyl]amino]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate

C26H37N3O5 — CID 87056465

IUPACtert-butyl N-[(1S)-2-[[(1R)-3-amino-3-oxo-1-phenylpropyl]amino]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N[C@H](CC(N)=O)c1ccccc1)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C26H37N3O5/c1-24(2,3)34-23(32)29-21(25-11-16-9-17(12-25)14-26(33,13-16)15-25)22(31)28-19(10-20(27)30)18-7-5-4-6-8-18/h4-8,16-17,19,21,33H,9-15H2,1-3H3,(H2,27,30)(H,28,31)(H,29,32)/t16?,17?,19-,21-,25?,26?/m1/s1
InChIKeyJXWRJABGXWPSNT-AJMYNSCGSA-N
MW471.60 g/mol
LogP2.94
Rot. Bonds7

About tert-butyl N-[(1S)-2-[[(1R)-3-amino-3-oxo-1-phenylpropyl]amino]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate

tert-butyl N-[(1S)-2-[[(1R)-3-amino-3-oxo-1-phenylpropyl]amino]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate (PubChem CID 87056465) has the molecular formula C26H37N3O5 and a molecular weight of 471.60 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-[[(1R)-3-amino-3-oxo-1-phenylpropyl]amino]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2-[[(1R)-3-amino-3-oxo-1-phenylpropyl]amino]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate
PubChem CID87056465
Molecular FormulaC26H37N3O5
Molecular Weight471.60 g/mol
Exact Mass471.27
IUPAC Nametert-butyl N-[(1S)-2-[[(1R)-3-amino-3-oxo-1-phenylpropyl]amino]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N[C@H](CC(N)=O)c1ccccc1)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C26H37N3O5/c1-24(2,3)34-23(32)29-21(25-11-16-9-17(12-25)14-26(33,13-16)15-25)22(31)28-19(10-20(27)30)18-7-5-4-6-8-18/h4-8,16-17,19,21,33H,9-15H2,1-3H3,(H2,27,30)(H,28,31)(H,29,32)/t16?,17?,19-,21-,25?,26?/m1/s1
InChIKeyJXWRJABGXWPSNT-AJMYNSCGSA-N
XLogP2.94
TPSA130.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 52.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(1S)-2-[[(1R)-3-amino-3-oxo-1-phenylpropyl]amino]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate with MolForge

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Related Compounds

(2S)-2-[(5S,7R)-3-hydroxy-1-adamantyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 11267340
(2S)-2-(1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 11738405
tris((1S,3S,5S)-2-[2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile);tert-butyl N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate;hydrate;dihydrochloride
CID 162223759
tert-butyl N-[3-(cyclobutylamino)-1-phenylpropyl]carbamate
CID 107256614
tert-butyl N-[(1S)-2-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-oxo-1-phenylethyl]carbamate
CID 101461135
tert-butyl N-[(1R)-1,3-diphenylbut-3-enyl]carbamate
CID 162418431
ethyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-phenylpentanoate
CID 91612546
tert-butyl N-[2-[[amino-[cyclopropyl(methyl)amino]methylidene]amino]-1-phenylethyl]carbamate
CID 110031103
tert-butyl N-[2-(methylamino)-1-phenylethyl]carbamate
CID 74220322
tert-butyl N-[(2S)-1-[[(1S)-2-hydroxy-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 101201490
methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-cyclopropylamino]-2-phenylacetyl]amino]acetate
CID 18050722
tert-butyl N-[2-(oxolan-3-ylamino)-1-phenylethyl]carbamate
CID 103748482

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-[[(1R)-3-amino-3-oxo-1-phenylpropyl]amino]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-2-[[(1R)-3-amino-3-oxo-1-phenylpropyl]amino]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate (CID 87056465) is tert-butyl N-[(1S)-2-[[(1R)-3-amino-3-oxo-1-phenylpropyl]amino]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-2-[[(1R)-3-amino-3-oxo-1-phenylpropyl]amino]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-2-[[(1R)-3-amino-3-oxo-1-phenylpropyl]amino]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate is CC(C)(C)OC(=O)N[C@H](C(=O)N[C@H](CC(N)=O)c1ccccc1)C12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of tert-butyl N-[(1S)-2-[[(1R)-3-amino-3-oxo-1-phenylpropyl]amino]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate?
The InChIKey is JXWRJABGXWPSNT-AJMYNSCGSA-N. The full InChI is InChI=1S/C26H37N3O5/c1-24(2,3)34-23(32)29-21(25-11-16-9-17(12-25)14-26(33,13-16)15-25)22(31)28-19(10-20(27)30)18-7-5-4-6-8-18/h4-8,16-17,19,21,33H,9-15H2,1-3H3,(H2,27,30)(H,28,31)(H,29,32)/t16?,17?,19-,21-,25?,26?/m1/s1.
What are the key properties of tert-butyl N-[(1S)-2-[[(1R)-3-amino-3-oxo-1-phenylpropyl]amino]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate?
tert-butyl N-[(1S)-2-[[(1R)-3-amino-3-oxo-1-phenylpropyl]amino]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate has a molecular weight of 471.60 g/mol, XLogP of 2.94, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-2-[[(1R)-3-amino-3-oxo-1-phenylpropyl]amino]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate is sourced from PubChem (CID 87056465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).