N-cyclopropyl-2-[(3S,13R,16S,17R,19S)-18,18-dimethyl-3-[3-[1-[(5R)-2-methyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]-2-oxopropyl]-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide

About N-cyclopropyl-2-[(3S,13R,16S,17R,19S)-18,18-dimethyl-3-[3-[1-[(5R)-2-methyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]-2-oxopropyl]-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide

N-cyclopropyl-2-[(3S,13R,16S,17R,19S)-18,18-dimethyl-3-[3-[1-[(5R)-2-methyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]-2-oxopropyl]-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide (PubChem CID 58310998) has the molecular formula C38H59N3O8S and a molecular weight of 717.97 g/mol. Its IUPAC name is N-cyclopropyl-2-[(3S,13R,16S,17R,19S)-18,18-dimethyl-3-[3-[1-[(5R)-2-methyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]-2-oxopropyl]-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide.

Molecular Properties

Compound Name	N-cyclopropyl-2-[(3S,13R,16S,17R,19S)-18,18-dimethyl-3-[3-[1-[(5R)-2-methyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]-2-oxopropyl]-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide
PubChem CID	58310998
Molecular Formula	C38H59N3O8S
Molecular Weight	717.97 g/mol
Exact Mass	717.40
IUPAC Name	N-cyclopropyl-2-[(3S,13R,16S,17R,19S)-18,18-dimethyl-3-[3-[1-[(5R)-2-methyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]-2-oxopropyl]-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide
SMILES	CN1CC[C@H](C2(CC(=O)C[C@H]3COCCCCCCC[C@@H](C(=O)C(=O)NC4CC4)CC(=O)[C@@H]4[C@@H]5[C@H](CN4C3=O)C5(C)C)CCCCC2)S1(=O)=O
InChI	InChI=1S/C38H59N3O8S/c1-37(2)29-23-41-33(32(29)37)30(43)21-25(34(44)35(45)39-27-13-14-27)12-8-5-4-6-11-19-49-24-26(36(41)46)20-28(42)22-38(16-9-7-10-17-38)31-15-18-40(3)50(31,47)48/h25-27,29,31-33H,4-24H2,1-3H3,(H,39,45)/t25-,26+,29+,31-,32+,33-/m1/s1
InChIKey	OWRLNHDWLROPCW-XIOSOYLYSA-N
XLogP	4.21
TPSA	147.23 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	8
Heavy Atoms	50
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	717.97
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[(3S,13R,16S,17R,19S)-18,18-dimethyl-3-[3-[1-[(5R)-2-methyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]-2-oxopropyl]-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide?

The IUPAC name of N-cyclopropyl-2-[(3S,13R,16S,17R,19S)-18,18-dimethyl-3-[3-[1-[(5R)-2-methyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]-2-oxopropyl]-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide (CID 58310998) is N-cyclopropyl-2-[(3S,13R,16S,17R,19S)-18,18-dimethyl-3-[3-[1-[(5R)-2-methyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]-2-oxopropyl]-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide.

What is the SMILES notation for N-cyclopropyl-2-[(3S,13R,16S,17R,19S)-18,18-dimethyl-3-[3-[1-[(5R)-2-methyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]-2-oxopropyl]-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide?

The canonical SMILES for N-cyclopropyl-2-[(3S,13R,16S,17R,19S)-18,18-dimethyl-3-[3-[1-[(5R)-2-methyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]-2-oxopropyl]-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide is CN1CC[C@H](C2(CC(=O)C[C@H]3COCCCCCCC[C@@H](C(=O)C(=O)NC4CC4)CC(=O)[C@@H]4[C@@H]5[C@H](CN4C3=O)C5(C)C)CCCCC2)S1(=O)=O.

What is the InChIKey of N-cyclopropyl-2-[(3S,13R,16S,17R,19S)-18,18-dimethyl-3-[3-[1-[(5R)-2-methyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]-2-oxopropyl]-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide?

The InChIKey is OWRLNHDWLROPCW-XIOSOYLYSA-N. The full InChI is InChI=1S/C38H59N3O8S/c1-37(2)29-23-41-33(32(29)37)30(43)21-25(34(44)35(45)39-27-13-14-27)12-8-5-4-6-11-19-49-24-26(36(41)46)20-28(42)22-38(16-9-7-10-17-38)31-15-18-40(3)50(31,47)48/h25-27,29,31-33H,4-24H2,1-3H3,(H,39,45)/t25-,26+,29+,31-,32+,33-/m1/s1.

What are the key properties of N-cyclopropyl-2-[(3S,13R,16S,17R,19S)-18,18-dimethyl-3-[3-[1-[(5R)-2-methyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]-2-oxopropyl]-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide?

N-cyclopropyl-2-[(3S,13R,16S,17R,19S)-18,18-dimethyl-3-[3-[1-[(5R)-2-methyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]-2-oxopropyl]-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide has a molecular weight of 717.97 g/mol, XLogP of 4.21, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-2-[(3S,13R,16S,17R,19S)-18,18-dimethyl-3-[3-[1-[(5R)-2-methyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]-2-oxopropyl]-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide is sourced from PubChem (CID 58310998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).