(3S,4S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[(4S)-5,5-dimethyl-4-[(4-methyl-2,6-dioxopiperazin-1-yl)methyl]-2-oxohexyl]-4,18,18-trimethyl-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione

C41H63N3O8 — CID 58311268

IUPAC(3S,4S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[(4S)-5,5-dimethyl-4-[(4-methyl-2,6-dioxopiperazin-1-yl)methyl]-2-oxohexyl]-4,18,18-trimethyl-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione
SMILESC[C@@H]1OCCCCCCC[C@@H](C(=O)C(=O)CC2CC2)CC(=O)[C@@H]2[C@@H]3[C@H](CN2C(=O)[C@H]1CC(=O)C[C@H](CN1C(=O)CN(C)CC1=O)C(C)(C)C)C3(C)C
InChIInChI=1S/C41H63N3O8/c1-25-30(20-29(45)19-28(40(2,3)4)21-43-34(48)23-42(7)24-35(43)49)39(51)44-22-31-36(41(31,5)6)37(44)32(46)18-27(13-11-9-8-10-12-16-52-25)38(50)33(47)17-26-14-15-26/h25-28,30-31,36-37H,8-24H2,1-7H3/t25-,27+,28+,30-,31-,36-,37+/m0/s1
InChIKeyKRHXPIIVYNLRSJ-HCSBVWIVSA-N
MW725.97 g/mol
LogP4.67
Rot. Bonds10

About (3S,4S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[(4S)-5,5-dimethyl-4-[(4-methyl-2,6-dioxopiperazin-1-yl)methyl]-2-oxohexyl]-4,18,18-trimethyl-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione

(3S,4S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[(4S)-5,5-dimethyl-4-[(4-methyl-2,6-dioxopiperazin-1-yl)methyl]-2-oxohexyl]-4,18,18-trimethyl-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione (PubChem CID 58311268) has the molecular formula C41H63N3O8 and a molecular weight of 725.97 g/mol. Its IUPAC name is (3S,4S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[(4S)-5,5-dimethyl-4-[(4-methyl-2,6-dioxopiperazin-1-yl)methyl]-2-oxohexyl]-4,18,18-trimethyl-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione.

Molecular Properties

Compound Name(3S,4S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[(4S)-5,5-dimethyl-4-[(4-methyl-2,6-dioxopiperazin-1-yl)methyl]-2-oxohexyl]-4,18,18-trimethyl-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione
PubChem CID58311268
Molecular FormulaC41H63N3O8
Molecular Weight725.97 g/mol
Exact Mass725.46
IUPAC Name(3S,4S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[(4S)-5,5-dimethyl-4-[(4-methyl-2,6-dioxopiperazin-1-yl)methyl]-2-oxohexyl]-4,18,18-trimethyl-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione
SMILESC[C@@H]1OCCCCCCC[C@@H](C(=O)C(=O)CC2CC2)CC(=O)[C@@H]2[C@@H]3[C@H](CN2C(=O)[C@H]1CC(=O)C[C@H](CN1C(=O)CN(C)CC1=O)C(C)(C)C)C3(C)C
InChIInChI=1S/C41H63N3O8/c1-25-30(20-29(45)19-28(40(2,3)4)21-43-34(48)23-42(7)24-35(43)49)39(51)44-22-31-36(41(31,5)6)37(44)32(46)18-27(13-11-9-8-10-12-16-52-25)38(50)33(47)17-26-14-15-26/h25-28,30-31,36-37H,8-24H2,1-7H3/t25-,27+,28+,30-,31-,36-,37+/m0/s1
InChIKeyKRHXPIIVYNLRSJ-HCSBVWIVSA-N
XLogP4.67
TPSA138.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500725.97
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (3S,4S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[(4S)-5,5-dimethyl-4-[(4-methyl-2,6-dioxopiperazin-1-yl)methyl]-2-oxohexyl]-4,18,18-trimethyl-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione 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 (3S,4S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[(4S)-5,5-dimethyl-4-[(4-methyl-2,6-dioxopiperazin-1-yl)methyl]-2-oxohexyl]-4,18,18-trimethyl-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione?
The IUPAC name of (3S,4S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[(4S)-5,5-dimethyl-4-[(4-methyl-2,6-dioxopiperazin-1-yl)methyl]-2-oxohexyl]-4,18,18-trimethyl-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione (CID 58311268) is (3S,4S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[(4S)-5,5-dimethyl-4-[(4-methyl-2,6-dioxopiperazin-1-yl)methyl]-2-oxohexyl]-4,18,18-trimethyl-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione.
What is the SMILES notation for (3S,4S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[(4S)-5,5-dimethyl-4-[(4-methyl-2,6-dioxopiperazin-1-yl)methyl]-2-oxohexyl]-4,18,18-trimethyl-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione?
The canonical SMILES for (3S,4S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[(4S)-5,5-dimethyl-4-[(4-methyl-2,6-dioxopiperazin-1-yl)methyl]-2-oxohexyl]-4,18,18-trimethyl-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione is C[C@@H]1OCCCCCCC[C@@H](C(=O)C(=O)CC2CC2)CC(=O)[C@@H]2[C@@H]3[C@H](CN2C(=O)[C@H]1CC(=O)C[C@H](CN1C(=O)CN(C)CC1=O)C(C)(C)C)C3(C)C.
What is the InChIKey of (3S,4S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[(4S)-5,5-dimethyl-4-[(4-methyl-2,6-dioxopiperazin-1-yl)methyl]-2-oxohexyl]-4,18,18-trimethyl-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione?
The InChIKey is KRHXPIIVYNLRSJ-HCSBVWIVSA-N. The full InChI is InChI=1S/C41H63N3O8/c1-25-30(20-29(45)19-28(40(2,3)4)21-43-34(48)23-42(7)24-35(43)49)39(51)44-22-31-36(41(31,5)6)37(44)32(46)18-27(13-11-9-8-10-12-16-52-25)38(50)33(47)17-26-14-15-26/h25-28,30-31,36-37H,8-24H2,1-7H3/t25-,27+,28+,30-,31-,36-,37+/m0/s1.
What are the key properties of (3S,4S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[(4S)-5,5-dimethyl-4-[(4-methyl-2,6-dioxopiperazin-1-yl)methyl]-2-oxohexyl]-4,18,18-trimethyl-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione?
(3S,4S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[(4S)-5,5-dimethyl-4-[(4-methyl-2,6-dioxopiperazin-1-yl)methyl]-2-oxohexyl]-4,18,18-trimethyl-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione has a molecular weight of 725.97 g/mol, XLogP of 4.67, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[(4S)-5,5-dimethyl-4-[(4-methyl-2,6-dioxopiperazin-1-yl)methyl]-2-oxohexyl]-4,18,18-trimethyl-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione is sourced from PubChem (CID 58311268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).