tert-butyl N-[(2S)-4-amino-1-[(1R,10R,12S,17R)-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-trien-14-yl]-1,4-dioxobutan-2-yl]carbamate

C26H37N3O6 — CID 110144589

IUPACtert-butyl N-[(2S)-4-amino-1-[(1R,10R,12S,17R)-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-trien-14-yl]-1,4-dioxobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CC(N)=O)C(=O)N1CC[C@H]2O[C@H]3c4ccccc4OC(C)(C)[C@@H]3C[C@H]2C1
InChIInChI=1S/C26H37N3O6/c1-25(2,3)35-24(32)28-18(13-21(27)30)23(31)29-11-10-19-15(14-29)12-17-22(33-19)16-8-6-7-9-20(16)34-26(17,4)5/h6-9,15,17-19,22H,10-14H2,1-5H3,(H2,27,30)(H,28,32)/t15-,17+,18-,19+,22-/m0/s1
InChIKeyZIRPQZQUHLXUGZ-FNHONLOCSA-N
MW487.60 g/mol
LogP2.92
Rot. Bonds4

About tert-butyl N-[(2S)-4-amino-1-[(1R,10R,12S,17R)-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-trien-14-yl]-1,4-dioxobutan-2-yl]carbamate

tert-butyl N-[(2S)-4-amino-1-[(1R,10R,12S,17R)-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-trien-14-yl]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 110144589) has the molecular formula C26H37N3O6 and a molecular weight of 487.60 g/mol. Its IUPAC name is tert-butyl N-[(2S)-4-amino-1-[(1R,10R,12S,17R)-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-trien-14-yl]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-4-amino-1-[(1R,10R,12S,17R)-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-trien-14-yl]-1,4-dioxobutan-2-yl]carbamate
PubChem CID110144589
Molecular FormulaC26H37N3O6
Molecular Weight487.60 g/mol
Exact Mass487.27
IUPAC Nametert-butyl N-[(2S)-4-amino-1-[(1R,10R,12S,17R)-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-trien-14-yl]-1,4-dioxobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CC(N)=O)C(=O)N1CC[C@H]2O[C@H]3c4ccccc4OC(C)(C)[C@@H]3C[C@H]2C1
InChIInChI=1S/C26H37N3O6/c1-25(2,3)35-24(32)28-18(13-21(27)30)23(31)29-11-10-19-15(14-29)12-17-22(33-19)16-8-6-7-9-20(16)34-26(17,4)5/h6-9,15,17-19,22H,10-14H2,1-5H3,(H2,27,30)(H,28,32)/t15-,17+,18-,19+,22-/m0/s1
InChIKeyZIRPQZQUHLXUGZ-FNHONLOCSA-N
XLogP2.92
TPSA120.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(2S)-4-amino-1-[(1R,10R,12S,17R)-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-trien-14-yl]-1,4-dioxobutan-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(2R)-1-[(1R,10R,12S,17R)-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-trien-14-yl]-1-oxopropan-2-yl]carbamate
CID 110144482
tert-butyl N-[(2S)-1-[(1S,10S,12R,17S)-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-trien-14-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 110153701
benzyl N-[(2S)-1-[(1S,10S,12R,17S)-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-trien-14-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 110076212
tert-butyl N-[(2R)-1-[(1R,10R,12S,17R)-4-chloro-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 110144618
tert-butyl N-[(2R)-1-[(1R,10R,12S,17R)-5-methoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 110144617
tert-butyl N-[(2R)-1-[(1R,10R,12S,17R)-4-chloro-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]-1-oxopropan-2-yl]carbamate
CID 110144481
benzyl N-[(2S)-1-[(1S,10S,12R,17S)-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-trien-14-yl]-1-oxopropan-2-yl]carbamate
CID 110144568
tert-butyl N-[(2S)-1-[(1S,10S,12R,17S)-6-methoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]-1-oxobutan-2-yl]carbamate
CID 110144509
tert-butyl N-[(2S)-1-[(1R,10R,12S,17R)-4-chloro-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 129459013
benzyl N-[(2S)-1-[(1R,10R,12S,17R)-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-trien-14-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 129457064
N-[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-oxo-1-[(1S,10S,12R,17S)-5,9,9-trimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]propan-2-yl]acetamide
CID 110144500
tert-butyl N-[(2R)-1-[(1R,10R,12S,17R)-6-methoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 110144557

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-4-amino-1-[(1R,10R,12S,17R)-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-trien-14-yl]-1,4-dioxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-4-amino-1-[(1R,10R,12S,17R)-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-trien-14-yl]-1,4-dioxobutan-2-yl]carbamate (CID 110144589) is tert-butyl N-[(2S)-4-amino-1-[(1R,10R,12S,17R)-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-trien-14-yl]-1,4-dioxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-4-amino-1-[(1R,10R,12S,17R)-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-trien-14-yl]-1,4-dioxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-4-amino-1-[(1R,10R,12S,17R)-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-trien-14-yl]-1,4-dioxobutan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CC(N)=O)C(=O)N1CC[C@H]2O[C@H]3c4ccccc4OC(C)(C)[C@@H]3C[C@H]2C1.
What is the InChIKey of tert-butyl N-[(2S)-4-amino-1-[(1R,10R,12S,17R)-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-trien-14-yl]-1,4-dioxobutan-2-yl]carbamate?
The InChIKey is ZIRPQZQUHLXUGZ-FNHONLOCSA-N. The full InChI is InChI=1S/C26H37N3O6/c1-25(2,3)35-24(32)28-18(13-21(27)30)23(31)29-11-10-19-15(14-29)12-17-22(33-19)16-8-6-7-9-20(16)34-26(17,4)5/h6-9,15,17-19,22H,10-14H2,1-5H3,(H2,27,30)(H,28,32)/t15-,17+,18-,19+,22-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-4-amino-1-[(1R,10R,12S,17R)-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-trien-14-yl]-1,4-dioxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-4-amino-1-[(1R,10R,12S,17R)-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-trien-14-yl]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 487.60 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-4-amino-1-[(1R,10R,12S,17R)-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-trien-14-yl]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 110144589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).