2-[(3R,13R,16S,17R,19S)-3-[3-[1-[(1R)-1-tert-butylsulfonylethyl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-N-(cyclopropylmethyl)-2-oxoacetamide

About 2-[(3R,13R,16S,17R,19S)-3-[3-[1-[(1R)-1-tert-butylsulfonylethyl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-N-(cyclopropylmethyl)-2-oxoacetamide

2-[(3R,13R,16S,17R,19S)-3-[3-[1-[(1R)-1-tert-butylsulfonylethyl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-N-(cyclopropylmethyl)-2-oxoacetamide (PubChem CID 58311271) has the molecular formula C42H68N2O7S and a molecular weight of 745.08 g/mol. Its IUPAC name is 2-[(3R,13R,16S,17R,19S)-3-[3-[1-[(1R)-1-tert-butylsulfonylethyl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-N-(cyclopropylmethyl)-2-oxoacetamide.

Molecular Properties

Compound Name	2-[(3R,13R,16S,17R,19S)-3-[3-[1-[(1R)-1-tert-butylsulfonylethyl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-N-(cyclopropylmethyl)-2-oxoacetamide
PubChem CID	58311271
Molecular Formula	C42H68N2O7S
Molecular Weight	745.08 g/mol
Exact Mass	744.47
IUPAC Name	2-[(3R,13R,16S,17R,19S)-3-[3-[1-[(1R)-1-tert-butylsulfonylethyl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-N-(cyclopropylmethyl)-2-oxoacetamide
SMILES	C[C@H](C1(CC(=O)C[C@H]2CCCCCCCCC[C@@H](C(=O)C(=O)NCC3CC3)CC(=O)[C@@H]3[C@@H]4[C@H](CN3C2=O)C4(C)C)CCCCC1)S(=O)(=O)C(C)(C)C
InChI	InChI=1S/C42H68N2O7S/c1-28(52(50,51)40(2,3)4)42(21-15-12-16-22-42)25-32(45)23-31-18-14-11-9-7-8-10-13-17-30(37(47)38(48)43-26-29-19-20-29)24-34(46)36-35-33(41(35,5)6)27-44(36)39(31)49/h28-31,33,35-36H,7-27H2,1-6H3,(H,43,48)/t28-,30-,31-,33+,35+,36-/m1/s1
InChIKey	JCNPPQFXAJPJPE-QSKYHOTRSA-N
XLogP	7.18
TPSA	134.76 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	10
Heavy Atoms	52
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.08
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,13R,16S,17R,19S)-3-[3-[1-[(1R)-1-tert-butylsulfonylethyl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-N-(cyclopropylmethyl)-2-oxoacetamide?

The IUPAC name of 2-[(3R,13R,16S,17R,19S)-3-[3-[1-[(1R)-1-tert-butylsulfonylethyl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-N-(cyclopropylmethyl)-2-oxoacetamide (CID 58311271) is 2-[(3R,13R,16S,17R,19S)-3-[3-[1-[(1R)-1-tert-butylsulfonylethyl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-N-(cyclopropylmethyl)-2-oxoacetamide.

What is the SMILES notation for 2-[(3R,13R,16S,17R,19S)-3-[3-[1-[(1R)-1-tert-butylsulfonylethyl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-N-(cyclopropylmethyl)-2-oxoacetamide?

The canonical SMILES for 2-[(3R,13R,16S,17R,19S)-3-[3-[1-[(1R)-1-tert-butylsulfonylethyl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-N-(cyclopropylmethyl)-2-oxoacetamide is C[C@H](C1(CC(=O)C[C@H]2CCCCCCCCC[C@@H](C(=O)C(=O)NCC3CC3)CC(=O)[C@@H]3[C@@H]4[C@H](CN3C2=O)C4(C)C)CCCCC1)S(=O)(=O)C(C)(C)C.

What is the InChIKey of 2-[(3R,13R,16S,17R,19S)-3-[3-[1-[(1R)-1-tert-butylsulfonylethyl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-N-(cyclopropylmethyl)-2-oxoacetamide?

The InChIKey is JCNPPQFXAJPJPE-QSKYHOTRSA-N. The full InChI is InChI=1S/C42H68N2O7S/c1-28(52(50,51)40(2,3)4)42(21-15-12-16-22-42)25-32(45)23-31-18-14-11-9-7-8-10-13-17-30(37(47)38(48)43-26-29-19-20-29)24-34(46)36-35-33(41(35,5)6)27-44(36)39(31)49/h28-31,33,35-36H,7-27H2,1-6H3,(H,43,48)/t28-,30-,31-,33+,35+,36-/m1/s1.

What are the key properties of 2-[(3R,13R,16S,17R,19S)-3-[3-[1-[(1R)-1-tert-butylsulfonylethyl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-N-(cyclopropylmethyl)-2-oxoacetamide?

2-[(3R,13R,16S,17R,19S)-3-[3-[1-[(1R)-1-tert-butylsulfonylethyl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-N-(cyclopropylmethyl)-2-oxoacetamide has a molecular weight of 745.08 g/mol, XLogP of 7.18, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,13R,16S,17R,19S)-3-[3-[1-[(1R)-1-tert-butylsulfonylethyl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-N-(cyclopropylmethyl)-2-oxoacetamide is sourced from PubChem (CID 58311271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).