1-[1-[3-[(3R,12R,15S,16R,18S)-12-(3-cyclopropyl-2-oxopropanoyl)-17,17-dimethyl-2,14-dioxo-1-azatricyclo[13.4.0.016,18]nonadecan-3-yl]-2-oxopropyl]cyclohexyl]-N,N-dimethylmethanesulfonamide

C38H60N2O7S — CID 58311180

IUPAC1-[1-[3-[(3R,12R,15S,16R,18S)-12-(3-cyclopropyl-2-oxopropanoyl)-17,17-dimethyl-2,14-dioxo-1-azatricyclo[13.4.0.016,18]nonadecan-3-yl]-2-oxopropyl]cyclohexyl]-N,N-dimethylmethanesulfonamide
SMILESCN(C)S(=O)(=O)CC1(CC(=O)C[C@H]2CCCCCCCC[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/C38H60N2O7S/c1-37(2)30-24-40-34(33(30)37)31(42)22-27(35(44)32(43)20-26-16-17-26)14-10-7-5-6-8-11-15-28(36(40)45)21-29(41)23-38(18-12-9-13-19-38)25-48(46,47)39(3)4/h26-28,30,33-34H,5-25H2,1-4H3/t27-,28-,30+,33+,34-/m1/s1
InChIKeyZZRJZFAYUMUQJF-WICILJRHSA-N
MW688.97 g/mol
LogP5.92
Rot. Bonds11

About 1-[1-[3-[(3R,12R,15S,16R,18S)-12-(3-cyclopropyl-2-oxopropanoyl)-17,17-dimethyl-2,14-dioxo-1-azatricyclo[13.4.0.016,18]nonadecan-3-yl]-2-oxopropyl]cyclohexyl]-N,N-dimethylmethanesulfonamide

1-[1-[3-[(3R,12R,15S,16R,18S)-12-(3-cyclopropyl-2-oxopropanoyl)-17,17-dimethyl-2,14-dioxo-1-azatricyclo[13.4.0.016,18]nonadecan-3-yl]-2-oxopropyl]cyclohexyl]-N,N-dimethylmethanesulfonamide (PubChem CID 58311180) has the molecular formula C38H60N2O7S and a molecular weight of 688.97 g/mol. Its IUPAC name is 1-[1-[3-[(3R,12R,15S,16R,18S)-12-(3-cyclopropyl-2-oxopropanoyl)-17,17-dimethyl-2,14-dioxo-1-azatricyclo[13.4.0.016,18]nonadecan-3-yl]-2-oxopropyl]cyclohexyl]-N,N-dimethylmethanesulfonamide.

Molecular Properties

Compound Name1-[1-[3-[(3R,12R,15S,16R,18S)-12-(3-cyclopropyl-2-oxopropanoyl)-17,17-dimethyl-2,14-dioxo-1-azatricyclo[13.4.0.016,18]nonadecan-3-yl]-2-oxopropyl]cyclohexyl]-N,N-dimethylmethanesulfonamide
PubChem CID58311180
Molecular FormulaC38H60N2O7S
Molecular Weight688.97 g/mol
Exact Mass688.41
IUPAC Name1-[1-[3-[(3R,12R,15S,16R,18S)-12-(3-cyclopropyl-2-oxopropanoyl)-17,17-dimethyl-2,14-dioxo-1-azatricyclo[13.4.0.016,18]nonadecan-3-yl]-2-oxopropyl]cyclohexyl]-N,N-dimethylmethanesulfonamide
SMILESCN(C)S(=O)(=O)CC1(CC(=O)C[C@H]2CCCCCCCC[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/C38H60N2O7S/c1-37(2)30-24-40-34(33(30)37)31(42)22-27(35(44)32(43)20-26-16-17-26)14-10-7-5-6-8-11-15-28(36(40)45)21-29(41)23-38(18-12-9-13-19-38)25-48(46,47)39(3)4/h26-28,30,33-34H,5-25H2,1-4H3/t27-,28-,30+,33+,34-/m1/s1
InChIKeyZZRJZFAYUMUQJF-WICILJRHSA-N
XLogP5.92
TPSA125.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.97
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[1-[3-[(3R,12R,15S,16R,18S)-12-(3-cyclopropyl-2-oxopropanoyl)-17,17-dimethyl-2,14-dioxo-1-azatricyclo[13.4.0.016,18]nonadecan-3-yl]-2-oxopropyl]cyclohexyl]-N,N-dimethylmethanesulfonamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-[(3R,12R,15S,16R,18S)-12-(3-cyclopropyl-2-oxopropanoyl)-17,17-dimethyl-2,14-dioxo-1-azatricyclo[13.4.0.016,18]nonadecan-3-yl]-2-oxopropyl]cyclohexyl]-N,N-dimethylmethanesulfonamide?
The IUPAC name of 1-[1-[3-[(3R,12R,15S,16R,18S)-12-(3-cyclopropyl-2-oxopropanoyl)-17,17-dimethyl-2,14-dioxo-1-azatricyclo[13.4.0.016,18]nonadecan-3-yl]-2-oxopropyl]cyclohexyl]-N,N-dimethylmethanesulfonamide (CID 58311180) is 1-[1-[3-[(3R,12R,15S,16R,18S)-12-(3-cyclopropyl-2-oxopropanoyl)-17,17-dimethyl-2,14-dioxo-1-azatricyclo[13.4.0.016,18]nonadecan-3-yl]-2-oxopropyl]cyclohexyl]-N,N-dimethylmethanesulfonamide.
What is the SMILES notation for 1-[1-[3-[(3R,12R,15S,16R,18S)-12-(3-cyclopropyl-2-oxopropanoyl)-17,17-dimethyl-2,14-dioxo-1-azatricyclo[13.4.0.016,18]nonadecan-3-yl]-2-oxopropyl]cyclohexyl]-N,N-dimethylmethanesulfonamide?
The canonical SMILES for 1-[1-[3-[(3R,12R,15S,16R,18S)-12-(3-cyclopropyl-2-oxopropanoyl)-17,17-dimethyl-2,14-dioxo-1-azatricyclo[13.4.0.016,18]nonadecan-3-yl]-2-oxopropyl]cyclohexyl]-N,N-dimethylmethanesulfonamide is CN(C)S(=O)(=O)CC1(CC(=O)C[C@H]2CCCCCCCC[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,12R,15S,16R,18S)-12-(3-cyclopropyl-2-oxopropanoyl)-17,17-dimethyl-2,14-dioxo-1-azatricyclo[13.4.0.016,18]nonadecan-3-yl]-2-oxopropyl]cyclohexyl]-N,N-dimethylmethanesulfonamide?
The InChIKey is ZZRJZFAYUMUQJF-WICILJRHSA-N. The full InChI is InChI=1S/C38H60N2O7S/c1-37(2)30-24-40-34(33(30)37)31(42)22-27(35(44)32(43)20-26-16-17-26)14-10-7-5-6-8-11-15-28(36(40)45)21-29(41)23-38(18-12-9-13-19-38)25-48(46,47)39(3)4/h26-28,30,33-34H,5-25H2,1-4H3/t27-,28-,30+,33+,34-/m1/s1.
What are the key properties of 1-[1-[3-[(3R,12R,15S,16R,18S)-12-(3-cyclopropyl-2-oxopropanoyl)-17,17-dimethyl-2,14-dioxo-1-azatricyclo[13.4.0.016,18]nonadecan-3-yl]-2-oxopropyl]cyclohexyl]-N,N-dimethylmethanesulfonamide?
1-[1-[3-[(3R,12R,15S,16R,18S)-12-(3-cyclopropyl-2-oxopropanoyl)-17,17-dimethyl-2,14-dioxo-1-azatricyclo[13.4.0.016,18]nonadecan-3-yl]-2-oxopropyl]cyclohexyl]-N,N-dimethylmethanesulfonamide has a molecular weight of 688.97 g/mol, XLogP of 5.92, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-[(3R,12R,15S,16R,18S)-12-(3-cyclopropyl-2-oxopropanoyl)-17,17-dimethyl-2,14-dioxo-1-azatricyclo[13.4.0.016,18]nonadecan-3-yl]-2-oxopropyl]cyclohexyl]-N,N-dimethylmethanesulfonamide is sourced from PubChem (CID 58311180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).