(2R)-2-amino-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]propan-1-one

C21H30N2O4 — CID 110144362

IUPAC(2R)-2-amino-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]propan-1-one
SMILESCOc1cccc2c1OC(C)(C)[C@@H]1C[C@H]3CN(C(=O)[C@@H](C)N)CC[C@H]3O[C@@H]21
InChIInChI=1S/C21H30N2O4/c1-12(22)20(24)23-9-8-16-13(11-23)10-15-18(26-16)14-6-5-7-17(25-4)19(14)27-21(15,2)3/h5-7,12-13,15-16,18H,8-11,22H2,1-4H3/t12-,13+,15-,16-,18+/m1/s1
InChIKeyIGECPXFJKOJXLA-YNDDDKNDSA-N
MW374.48 g/mol
LogP2.51
Rot. Bonds2

About (2R)-2-amino-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]propan-1-one

(2R)-2-amino-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]propan-1-one (PubChem CID 110144362) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is (2R)-2-amino-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]propan-1-one.

Molecular Properties

Compound Name(2R)-2-amino-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]propan-1-one
PubChem CID110144362
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Name(2R)-2-amino-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]propan-1-one
SMILESCOc1cccc2c1OC(C)(C)[C@@H]1C[C@H]3CN(C(=O)[C@@H](C)N)CC[C@H]3O[C@@H]21
InChIInChI=1S/C21H30N2O4/c1-12(22)20(24)23-9-8-16-13(11-23)10-15-18(26-16)14-6-5-7-17(25-4)19(14)27-21(15,2)3/h5-7,12-13,15-16,18H,8-11,22H2,1-4H3/t12-,13+,15-,16-,18+/m1/s1
InChIKeyIGECPXFJKOJXLA-YNDDDKNDSA-N
XLogP2.51
TPSA74.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-2-amino-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]propan-1-one with MolForge

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

Launch Full Analysis

Related Compounds

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
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
5-[(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]-3,3-dimethyl-5-oxopentanoic acid
CID 110160243
(2S)-2-amino-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]butan-1-one
CID 110144373
(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
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]-1-oxopropan-2-yl]acetamide
CID 110144395
2-[2-[(1R,10R,12S,17R)-6-hydroxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-14-carbonyl]phenoxy]acetic acid
CID 110148028
4-[2-[(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]acetyl]-1,3-dihydroquinoxalin-2-one
CID 110148084
2-[3-[(1R,10R,12R,17R)-6-ethoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-14-carbonyl]phenoxy]acetic acid
CID 110147979
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
4-[[(1R,10R,12R,17R)-6-ethoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]methyl]benzoic acid
CID 110147688
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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-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]propan-1-one?
The IUPAC name of (2R)-2-amino-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]propan-1-one (CID 110144362) is (2R)-2-amino-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]propan-1-one.
What is the SMILES notation for (2R)-2-amino-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]propan-1-one?
The canonical SMILES for (2R)-2-amino-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]propan-1-one is COc1cccc2c1OC(C)(C)[C@@H]1C[C@H]3CN(C(=O)[C@@H](C)N)CC[C@H]3O[C@@H]21.
What is the InChIKey of (2R)-2-amino-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]propan-1-one?
The InChIKey is IGECPXFJKOJXLA-YNDDDKNDSA-N. The full InChI is InChI=1S/C21H30N2O4/c1-12(22)20(24)23-9-8-16-13(11-23)10-15-18(26-16)14-6-5-7-17(25-4)19(14)27-21(15,2)3/h5-7,12-13,15-16,18H,8-11,22H2,1-4H3/t12-,13+,15-,16-,18+/m1/s1.
What are the key properties of (2R)-2-amino-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]propan-1-one?
(2R)-2-amino-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]propan-1-one has a molecular weight of 374.48 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-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]propan-1-one is sourced from PubChem (CID 110144362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).