N-cyclopropyl-2-[(3R,12S,15S,16R,18S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-17,17-dimethyl-2,14-dioxo-1-azatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxoacetamide

C41H63N3O7 — CID 58311099

IUPACN-cyclopropyl-2-[(3R,12S,15S,16R,18S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-17,17-dimethyl-2,14-dioxo-1-azatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxoacetamide
SMILESCC1(C)CC(=O)N(C[C@@H](CC(=O)C[C@H]2CCCCCCCC[C@H](C(=O)C(=O)NC3CC3)CC(=O)[C@@H]3[C@@H]4[C@H](CN3C2=O)C4(C)C)C(C)(C)C)C(=O)C1
InChIInChI=1S/C41H63N3O7/c1-39(2,3)27(23-43-32(47)21-40(4,5)22-33(43)48)20-29(45)18-26-15-13-11-9-8-10-12-14-25(36(49)37(50)42-28-16-17-28)19-31(46)35-34-30(41(34,6)7)24-44(35)38(26)51/h25-28,30,34-35H,8-24H2,1-7H3,(H,42,50)/t25-,26+,27+,30-,34-,35+/m0/s1
InChIKeyTWDNUOFCTYYKMF-UQRJRSJQSA-N
MW709.97 g/mol
LogP5.83
Rot. Bonds9

About N-cyclopropyl-2-[(3R,12S,15S,16R,18S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-17,17-dimethyl-2,14-dioxo-1-azatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxoacetamide

N-cyclopropyl-2-[(3R,12S,15S,16R,18S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-17,17-dimethyl-2,14-dioxo-1-azatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxoacetamide (PubChem CID 58311099) has the molecular formula C41H63N3O7 and a molecular weight of 709.97 g/mol. Its IUPAC name is N-cyclopropyl-2-[(3R,12S,15S,16R,18S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-17,17-dimethyl-2,14-dioxo-1-azatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxoacetamide.

Molecular Properties

Compound NameN-cyclopropyl-2-[(3R,12S,15S,16R,18S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-17,17-dimethyl-2,14-dioxo-1-azatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxoacetamide
PubChem CID58311099
Molecular FormulaC41H63N3O7
Molecular Weight709.97 g/mol
Exact Mass709.47
IUPAC NameN-cyclopropyl-2-[(3R,12S,15S,16R,18S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-17,17-dimethyl-2,14-dioxo-1-azatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxoacetamide
SMILESCC1(C)CC(=O)N(C[C@@H](CC(=O)C[C@H]2CCCCCCCC[C@H](C(=O)C(=O)NC3CC3)CC(=O)[C@@H]3[C@@H]4[C@H](CN3C2=O)C4(C)C)C(C)(C)C)C(=O)C1
InChIInChI=1S/C41H63N3O7/c1-39(2,3)27(23-43-32(47)21-40(4,5)22-33(43)48)20-29(45)18-26-15-13-11-9-8-10-12-14-25(36(49)37(50)42-28-16-17-28)19-31(46)35-34-30(41(34,6)7)24-44(35)38(26)51/h25-28,30,34-35H,8-24H2,1-7H3,(H,42,50)/t25-,26+,27+,30-,34-,35+/m0/s1
InChIKeyTWDNUOFCTYYKMF-UQRJRSJQSA-N
XLogP5.83
TPSA138.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.97
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-cyclopropyl-2-[(3R,12S,15S,16R,18S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-17,17-dimethyl-2,14-dioxo-1-azatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxoacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[(3R,12S,15S,16R,18S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-17,17-dimethyl-2,14-dioxo-1-azatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxoacetamide?
The IUPAC name of N-cyclopropyl-2-[(3R,12S,15S,16R,18S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-17,17-dimethyl-2,14-dioxo-1-azatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxoacetamide (CID 58311099) is N-cyclopropyl-2-[(3R,12S,15S,16R,18S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-17,17-dimethyl-2,14-dioxo-1-azatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxoacetamide.
What is the SMILES notation for N-cyclopropyl-2-[(3R,12S,15S,16R,18S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-17,17-dimethyl-2,14-dioxo-1-azatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxoacetamide?
The canonical SMILES for N-cyclopropyl-2-[(3R,12S,15S,16R,18S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-17,17-dimethyl-2,14-dioxo-1-azatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxoacetamide is CC1(C)CC(=O)N(C[C@@H](CC(=O)C[C@H]2CCCCCCCC[C@H](C(=O)C(=O)NC3CC3)CC(=O)[C@@H]3[C@@H]4[C@H](CN3C2=O)C4(C)C)C(C)(C)C)C(=O)C1.
What is the InChIKey of N-cyclopropyl-2-[(3R,12S,15S,16R,18S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-17,17-dimethyl-2,14-dioxo-1-azatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxoacetamide?
The InChIKey is TWDNUOFCTYYKMF-UQRJRSJQSA-N. The full InChI is InChI=1S/C41H63N3O7/c1-39(2,3)27(23-43-32(47)21-40(4,5)22-33(43)48)20-29(45)18-26-15-13-11-9-8-10-12-14-25(36(49)37(50)42-28-16-17-28)19-31(46)35-34-30(41(34,6)7)24-44(35)38(26)51/h25-28,30,34-35H,8-24H2,1-7H3,(H,42,50)/t25-,26+,27+,30-,34-,35+/m0/s1.
What are the key properties of N-cyclopropyl-2-[(3R,12S,15S,16R,18S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-17,17-dimethyl-2,14-dioxo-1-azatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxoacetamide?
N-cyclopropyl-2-[(3R,12S,15S,16R,18S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-17,17-dimethyl-2,14-dioxo-1-azatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxoacetamide has a molecular weight of 709.97 g/mol, XLogP of 5.83, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[(3R,12S,15S,16R,18S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-17,17-dimethyl-2,14-dioxo-1-azatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxoacetamide is sourced from PubChem (CID 58311099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).