1-[1-[3-[(3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-3-yl]-2-oxopropyl]cyclohexyl]-N-methoxy-N-methylmethanesulfonamide

C39H62N2O8S — CID 58311246

IUPAC1-[1-[3-[(3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-3-yl]-2-oxopropyl]cyclohexyl]-N-methoxy-N-methylmethanesulfonamide
SMILESCON(C)S(=O)(=O)CC1(CC(=O)C[C@H]2CCCCCCCCC[C@@H](C(=O)C(=O)CC3CC3)CC(=O)[C@@H]3[C@@H]4[C@H](CN3C2=O)C4(C)C)CCCCC1
InChIInChI=1S/C39H62N2O8S/c1-38(2)31-25-41-35(34(31)38)32(43)23-28(36(45)33(44)21-27-17-18-27)15-11-8-6-5-7-9-12-16-29(37(41)46)22-30(42)24-39(19-13-10-14-20-39)26-50(47,48)40(3)49-4/h27-29,31,34-35H,5-26H2,1-4H3/t28-,29-,31+,34+,35-/m1/s1
InChIKeyJITDTNPMLVBHHI-AIQDRPMTSA-N
MW719.00 g/mol
LogP6.25
Rot. Bonds12

About 1-[1-[3-[(3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-3-yl]-2-oxopropyl]cyclohexyl]-N-methoxy-N-methylmethanesulfonamide

1-[1-[3-[(3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-3-yl]-2-oxopropyl]cyclohexyl]-N-methoxy-N-methylmethanesulfonamide (PubChem CID 58311246) has the molecular formula C39H62N2O8S and a molecular weight of 719.00 g/mol. Its IUPAC name is 1-[1-[3-[(3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-3-yl]-2-oxopropyl]cyclohexyl]-N-methoxy-N-methylmethanesulfonamide.

Molecular Properties

Compound Name1-[1-[3-[(3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-3-yl]-2-oxopropyl]cyclohexyl]-N-methoxy-N-methylmethanesulfonamide
PubChem CID58311246
Molecular FormulaC39H62N2O8S
Molecular Weight719.00 g/mol
Exact Mass718.42
IUPAC Name1-[1-[3-[(3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-3-yl]-2-oxopropyl]cyclohexyl]-N-methoxy-N-methylmethanesulfonamide
SMILESCON(C)S(=O)(=O)CC1(CC(=O)C[C@H]2CCCCCCCCC[C@@H](C(=O)C(=O)CC3CC3)CC(=O)[C@@H]3[C@@H]4[C@H](CN3C2=O)C4(C)C)CCCCC1
InChIInChI=1S/C39H62N2O8S/c1-38(2)31-25-41-35(34(31)38)32(43)23-28(36(45)33(44)21-27-17-18-27)15-11-8-6-5-7-9-12-16-29(37(41)46)22-30(42)24-39(19-13-10-14-20-39)26-50(47,48)40(3)49-4/h27-29,31,34-35H,5-26H2,1-4H3/t28-,29-,31+,34+,35-/m1/s1
InChIKeyJITDTNPMLVBHHI-AIQDRPMTSA-N
XLogP6.25
TPSA135.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.00
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[1-[3-[(3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-3-yl]-2-oxopropyl]cyclohexyl]-N-methoxy-N-methylmethanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-[(3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-3-yl]-2-oxopropyl]cyclohexyl]-N-methoxy-N-methylmethanesulfonamide?
The IUPAC name of 1-[1-[3-[(3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-3-yl]-2-oxopropyl]cyclohexyl]-N-methoxy-N-methylmethanesulfonamide (CID 58311246) is 1-[1-[3-[(3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-3-yl]-2-oxopropyl]cyclohexyl]-N-methoxy-N-methylmethanesulfonamide.
What is the SMILES notation for 1-[1-[3-[(3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-3-yl]-2-oxopropyl]cyclohexyl]-N-methoxy-N-methylmethanesulfonamide?
The canonical SMILES for 1-[1-[3-[(3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-3-yl]-2-oxopropyl]cyclohexyl]-N-methoxy-N-methylmethanesulfonamide is CON(C)S(=O)(=O)CC1(CC(=O)C[C@H]2CCCCCCCCC[C@@H](C(=O)C(=O)CC3CC3)CC(=O)[C@@H]3[C@@H]4[C@H](CN3C2=O)C4(C)C)CCCCC1.
What is the InChIKey of 1-[1-[3-[(3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-3-yl]-2-oxopropyl]cyclohexyl]-N-methoxy-N-methylmethanesulfonamide?
The InChIKey is JITDTNPMLVBHHI-AIQDRPMTSA-N. The full InChI is InChI=1S/C39H62N2O8S/c1-38(2)31-25-41-35(34(31)38)32(43)23-28(36(45)33(44)21-27-17-18-27)15-11-8-6-5-7-9-12-16-29(37(41)46)22-30(42)24-39(19-13-10-14-20-39)26-50(47,48)40(3)49-4/h27-29,31,34-35H,5-26H2,1-4H3/t28-,29-,31+,34+,35-/m1/s1.
What are the key properties of 1-[1-[3-[(3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-3-yl]-2-oxopropyl]cyclohexyl]-N-methoxy-N-methylmethanesulfonamide?
1-[1-[3-[(3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-3-yl]-2-oxopropyl]cyclohexyl]-N-methoxy-N-methylmethanesulfonamide has a molecular weight of 719.00 g/mol, XLogP of 6.25, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-[(3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-3-yl]-2-oxopropyl]cyclohexyl]-N-methoxy-N-methylmethanesulfonamide is sourced from PubChem (CID 58311246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).