N-[(2S)-2-tert-butyl-5-[(3S,4S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]-4-oxopentyl]-N-methylethanesulfonamide

C39H64N2O8S — CID 58311056

About N-[(2S)-2-tert-butyl-5-[(3S,4S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]-4-oxopentyl]-N-methylethanesulfonamide

N-[(2S)-2-tert-butyl-5-[(3S,4S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]-4-oxopentyl]-N-methylethanesulfonamide (PubChem CID 58311056) has the molecular formula C39H64N2O8S and a molecular weight of 721.01 g/mol. Its IUPAC name is N-[(2S)-2-tert-butyl-5-[(3S,4S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]-4-oxopentyl]-N-methylethanesulfonamide.

Molecular Properties

• Compound Name: N-[(2S)-2-tert-butyl-5-[(3S,4S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]-4-oxopentyl]-N-methylethanesulfonamide
• PubChem CID: 58311056
• Molecular Formula: C39H64N2O8S
• Molecular Weight: 721.01 g/mol
• Exact Mass: 720.44
• IUPAC Name: N-[(2S)-2-tert-butyl-5-[(3S,4S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]-4-oxopentyl]-N-methylethanesulfonamide
• SMILES: CCS(=O)(=O)N(C)C[C@@H](CC(=O)C[C@@H]1C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)C[C@H](C(=O)C(=O)CC2CC2)CCCCCCCO[C@H]1C)C3(C)C)C(C)(C)C
• InChI: InChI=1S/C39H64N2O8S/c1-9-50(47,48)40(8)23-28(38(3,4)5)21-29(42)22-30-25(2)49-18-14-12-10-11-13-15-27(36(45)33(44)19-26-16-17-26)20-32(43)35-34-31(39(34,6)7)24-41(35)37(30)46/h25-28,30-31,34-35H,9-24H2,1-8H3/t25-,27+,28+,30-,31-,34-,35+/m0/s1
• InChIKey: OSAXNDXMCNGQLD-TVBFMWRASA-N
• XLogP: 5.65
• TPSA: 135.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.01
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-tert-butyl-5-[(3S,4S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]-4-oxopentyl]-N-methylethanesulfonamide?

The IUPAC name of N-[(2S)-2-tert-butyl-5-[(3S,4S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]-4-oxopentyl]-N-methylethanesulfonamide (CID 58311056) is N-[(2S)-2-tert-butyl-5-[(3S,4S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]-4-oxopentyl]-N-methylethanesulfonamide.

What is the SMILES notation for N-[(2S)-2-tert-butyl-5-[(3S,4S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]-4-oxopentyl]-N-methylethanesulfonamide?

The canonical SMILES for N-[(2S)-2-tert-butyl-5-[(3S,4S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]-4-oxopentyl]-N-methylethanesulfonamide is CCS(=O)(=O)N(C)C[C@@H](CC(=O)C[C@@H]1C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)C[C@H](C(=O)C(=O)CC2CC2)CCCCCCCO[C@H]1C)C3(C)C)C(C)(C)C.

What is the InChIKey of N-[(2S)-2-tert-butyl-5-[(3S,4S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]-4-oxopentyl]-N-methylethanesulfonamide?

The InChIKey is OSAXNDXMCNGQLD-TVBFMWRASA-N. The full InChI is InChI=1S/C39H64N2O8S/c1-9-50(47,48)40(8)23-28(38(3,4)5)21-29(42)22-30-25(2)49-18-14-12-10-11-13-15-27(36(45)33(44)19-26-16-17-26)20-32(43)35-34-31(39(34,6)7)24-41(35)37(30)46/h25-28,30-31,34-35H,9-24H2,1-8H3/t25-,27+,28+,30-,31-,34-,35+/m0/s1.

What are the key properties of N-[(2S)-2-tert-butyl-5-[(3S,4S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]-4-oxopentyl]-N-methylethanesulfonamide?

N-[(2S)-2-tert-butyl-5-[(3S,4S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]-4-oxopentyl]-N-methylethanesulfonamide has a molecular weight of 721.01 g/mol, XLogP of 5.65, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-tert-butyl-5-[(3S,4S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]-4-oxopentyl]-N-methylethanesulfonamide is sourced from PubChem (CID 58311056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).