(2R)-2-amino-3-methyl-1-[(1R,10R,12S,17R)-5,9,9-trimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]butan-1-one

C23H34N2O3 — CID 110144389

IUPAC(2R)-2-amino-3-methyl-1-[(1R,10R,12S,17R)-5,9,9-trimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]butan-1-one
SMILESCc1ccc2c(c1)OC(C)(C)[C@@H]1C[C@H]3CN(C(=O)[C@H](N)C(C)C)CC[C@H]3O[C@@H]21
InChIInChI=1S/C23H34N2O3/c1-13(2)20(24)22(26)25-9-8-18-15(12-25)11-17-21(27-18)16-7-6-14(3)10-19(16)28-23(17,4)5/h6-7,10,13,15,17-18,20-21H,8-9,11-12,24H2,1-5H3/t15-,17+,18+,20+,21-/m0/s1
InChIKeyACRNRCNSTRUFSA-MAWREPJSSA-N
MW386.54 g/mol
LogP3.44
Rot. Bonds2

About (2R)-2-amino-3-methyl-1-[(1R,10R,12S,17R)-5,9,9-trimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]butan-1-one

(2R)-2-amino-3-methyl-1-[(1R,10R,12S,17R)-5,9,9-trimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]butan-1-one (PubChem CID 110144389) has the molecular formula C23H34N2O3 and a molecular weight of 386.54 g/mol. Its IUPAC name is (2R)-2-amino-3-methyl-1-[(1R,10R,12S,17R)-5,9,9-trimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]butan-1-one.

Molecular Properties

Compound Name(2R)-2-amino-3-methyl-1-[(1R,10R,12S,17R)-5,9,9-trimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]butan-1-one
PubChem CID110144389
Molecular FormulaC23H34N2O3
Molecular Weight386.54 g/mol
Exact Mass386.26
IUPAC Name(2R)-2-amino-3-methyl-1-[(1R,10R,12S,17R)-5,9,9-trimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]butan-1-one
SMILESCc1ccc2c(c1)OC(C)(C)[C@@H]1C[C@H]3CN(C(=O)[C@H](N)C(C)C)CC[C@H]3O[C@@H]21
InChIInChI=1S/C23H34N2O3/c1-13(2)20(24)22(26)25-9-8-18-15(12-25)11-17-21(27-18)16-7-6-14(3)10-19(16)28-23(17,4)5/h6-7,10,13,15,17-18,20-21H,8-9,11-12,24H2,1-5H3/t15-,17+,18+,20+,21-/m0/s1
InChIKeyACRNRCNSTRUFSA-MAWREPJSSA-N
XLogP3.44
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-2-amino-3-methyl-1-[(1R,10R,12S,17R)-5,9,9-trimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-methyl-1-[(1R,10R,12S,17R)-5,9,9-trimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]butan-1-one?
The IUPAC name of (2R)-2-amino-3-methyl-1-[(1R,10R,12S,17R)-5,9,9-trimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]butan-1-one (CID 110144389) is (2R)-2-amino-3-methyl-1-[(1R,10R,12S,17R)-5,9,9-trimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]butan-1-one.
What is the SMILES notation for (2R)-2-amino-3-methyl-1-[(1R,10R,12S,17R)-5,9,9-trimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]butan-1-one?
The canonical SMILES for (2R)-2-amino-3-methyl-1-[(1R,10R,12S,17R)-5,9,9-trimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]butan-1-one is Cc1ccc2c(c1)OC(C)(C)[C@@H]1C[C@H]3CN(C(=O)[C@H](N)C(C)C)CC[C@H]3O[C@@H]21.
What is the InChIKey of (2R)-2-amino-3-methyl-1-[(1R,10R,12S,17R)-5,9,9-trimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]butan-1-one?
The InChIKey is ACRNRCNSTRUFSA-MAWREPJSSA-N. The full InChI is InChI=1S/C23H34N2O3/c1-13(2)20(24)22(26)25-9-8-18-15(12-25)11-17-21(27-18)16-7-6-14(3)10-19(16)28-23(17,4)5/h6-7,10,13,15,17-18,20-21H,8-9,11-12,24H2,1-5H3/t15-,17+,18+,20+,21-/m0/s1.
What are the key properties of (2R)-2-amino-3-methyl-1-[(1R,10R,12S,17R)-5,9,9-trimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]butan-1-one?
(2R)-2-amino-3-methyl-1-[(1R,10R,12S,17R)-5,9,9-trimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]butan-1-one has a molecular weight of 386.54 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-methyl-1-[(1R,10R,12S,17R)-5,9,9-trimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]butan-1-one is sourced from PubChem (CID 110144389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).