N-[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]-5-hydroxy-4-oxo-5-[(3S,14R,17S,18R,20S)-3,19,19-trimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicos-8-en-14-yl]pentanamide;methyl 5-acetyloxy-4-oxo-5-[(3S,14R,17S,18R,20S)-3,19,19-trimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicos-8-en-14-yl]pentanoate

C69H102N4O13 — CID 162021501

IUPACN-[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]-5-hydroxy-4-oxo-5-[(3S,14R,17S,18R,20S)-3,19,19-trimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicos-8-en-14-yl]pentanamide;methyl 5-acetyloxy-4-oxo-5-[(3S,14R,17S,18R,20S)-3,19,19-trimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicos-8-en-14-yl]pentanoate
SMILESCOC(=O)CCC(=O)C(OC(C)=O)[C@@H]1CCCCC=CCCCC[C@H](C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)C1)C3(C)C.C[C@H]1CCCCC=CCCCC[C@@H](C(O)C(=O)CCC(=O)N[C@H](C(=O)N(C)C)c2ccccc2)CC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C
InChIInChI=1S/C38H55N3O6.C31H47NO7/c1-25-17-13-10-8-6-7-9-11-14-20-27(23-30(43)34-32-28(38(32,2)3)24-41(34)36(25)46)35(45)29(42)21-22-31(44)39-33(37(47)40(4)5)26-18-15-12-16-19-26;1-20-14-12-10-8-6-7-9-11-13-15-22(29(39-21(2)33)24(34)16-17-26(36)38-5)18-25(35)28-27-23(31(27,3)4)19-32(28)30(20)37/h6-7,12,15-16,18-19,25,27-28,32-35,45H,8-11,13-14,17,20-24H2,1-5H3,(H,39,44);6-7,20,22-23,27-29H,8-19H2,1-5H3/t25-,27+,28-,32-,33-,34+,35?;20-,22+,23-,27-,28+,29?/m00/s1
InChIKeyYUUQVAKDDWCKKZ-RVMCDNCASA-N
MW1195.59 g/mol
LogP9.85
Rot. Bonds14

About N-[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]-5-hydroxy-4-oxo-5-[(3S,14R,17S,18R,20S)-3,19,19-trimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicos-8-en-14-yl]pentanamide;methyl 5-acetyloxy-4-oxo-5-[(3S,14R,17S,18R,20S)-3,19,19-trimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicos-8-en-14-yl]pentanoate

N-[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]-5-hydroxy-4-oxo-5-[(3S,14R,17S,18R,20S)-3,19,19-trimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicos-8-en-14-yl]pentanamide;methyl 5-acetyloxy-4-oxo-5-[(3S,14R,17S,18R,20S)-3,19,19-trimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicos-8-en-14-yl]pentanoate (PubChem CID 162021501) has the molecular formula C69H102N4O13 and a molecular weight of 1195.59 g/mol. Its IUPAC name is N-[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]-5-hydroxy-4-oxo-5-[(3S,14R,17S,18R,20S)-3,19,19-trimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicos-8-en-14-yl]pentanamide;methyl 5-acetyloxy-4-oxo-5-[(3S,14R,17S,18R,20S)-3,19,19-trimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicos-8-en-14-yl]pentanoate.

Molecular Properties

Compound NameN-[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]-5-hydroxy-4-oxo-5-[(3S,14R,17S,18R,20S)-3,19,19-trimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicos-8-en-14-yl]pentanamide;methyl 5-acetyloxy-4-oxo-5-[(3S,14R,17S,18R,20S)-3,19,19-trimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicos-8-en-14-yl]pentanoate
PubChem CID162021501
Molecular FormulaC69H102N4O13
Molecular Weight1195.59 g/mol
Exact Mass1194.74
IUPAC NameN-[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]-5-hydroxy-4-oxo-5-[(3S,14R,17S,18R,20S)-3,19,19-trimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicos-8-en-14-yl]pentanamide;methyl 5-acetyloxy-4-oxo-5-[(3S,14R,17S,18R,20S)-3,19,19-trimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicos-8-en-14-yl]pentanoate
SMILESCOC(=O)CCC(=O)C(OC(C)=O)[C@@H]1CCCCC=CCCCC[C@H](C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)C1)C3(C)C.C[C@H]1CCCCC=CCCCC[C@@H](C(O)C(=O)CCC(=O)N[C@H](C(=O)N(C)C)c2ccccc2)CC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C
InChIInChI=1S/C38H55N3O6.C31H47NO7/c1-25-17-13-10-8-6-7-9-11-14-20-27(23-30(43)34-32-28(38(32,2)3)24-41(34)36(25)46)35(45)29(42)21-22-31(44)39-33(37(47)40(4)5)26-18-15-12-16-19-26;1-20-14-12-10-8-6-7-9-11-13-15-22(29(39-21(2)33)24(34)16-17-26(36)38-5)18-25(35)28-27-23(31(27,3)4)19-32(28)30(20)37/h6-7,12,15-16,18-19,25,27-28,32-35,45H,8-11,13-14,17,20-24H2,1-5H3,(H,39,44);6-7,20,22-23,27-29H,8-19H2,1-5H3/t25-,27+,28-,32-,33-,34+,35?;20-,22+,23-,27-,28+,29?/m00/s1
InChIKeyYUUQVAKDDWCKKZ-RVMCDNCASA-N
XLogP9.85
TPSA231.14 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001195.59
LogP ≤ 59.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze N-[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]-5-hydroxy-4-oxo-5-[(3S,14R,17S,18R,20S)-3,19,19-trimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicos-8-en-14-yl]pentanamide;methyl 5-acetyloxy-4-oxo-5-[(3S,14R,17S,18R,20S)-3,19,19-trimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicos-8-en-14-yl]pentanoate 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 N-[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]-5-hydroxy-4-oxo-5-[(3S,14R,17S,18R,20S)-3,19,19-trimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicos-8-en-14-yl]pentanamide;methyl 5-acetyloxy-4-oxo-5-[(3S,14R,17S,18R,20S)-3,19,19-trimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicos-8-en-14-yl]pentanoate?
The IUPAC name of N-[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]-5-hydroxy-4-oxo-5-[(3S,14R,17S,18R,20S)-3,19,19-trimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicos-8-en-14-yl]pentanamide;methyl 5-acetyloxy-4-oxo-5-[(3S,14R,17S,18R,20S)-3,19,19-trimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicos-8-en-14-yl]pentanoate (CID 162021501) is N-[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]-5-hydroxy-4-oxo-5-[(3S,14R,17S,18R,20S)-3,19,19-trimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicos-8-en-14-yl]pentanamide;methyl 5-acetyloxy-4-oxo-5-[(3S,14R,17S,18R,20S)-3,19,19-trimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicos-8-en-14-yl]pentanoate.
What is the SMILES notation for N-[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]-5-hydroxy-4-oxo-5-[(3S,14R,17S,18R,20S)-3,19,19-trimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicos-8-en-14-yl]pentanamide;methyl 5-acetyloxy-4-oxo-5-[(3S,14R,17S,18R,20S)-3,19,19-trimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicos-8-en-14-yl]pentanoate?
The canonical SMILES for N-[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]-5-hydroxy-4-oxo-5-[(3S,14R,17S,18R,20S)-3,19,19-trimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicos-8-en-14-yl]pentanamide;methyl 5-acetyloxy-4-oxo-5-[(3S,14R,17S,18R,20S)-3,19,19-trimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicos-8-en-14-yl]pentanoate is COC(=O)CCC(=O)C(OC(C)=O)[C@@H]1CCCCC=CCCCC[C@H](C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)C1)C3(C)C.C[C@H]1CCCCC=CCCCC[C@@H](C(O)C(=O)CCC(=O)N[C@H](C(=O)N(C)C)c2ccccc2)CC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C.
What is the InChIKey of N-[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]-5-hydroxy-4-oxo-5-[(3S,14R,17S,18R,20S)-3,19,19-trimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicos-8-en-14-yl]pentanamide;methyl 5-acetyloxy-4-oxo-5-[(3S,14R,17S,18R,20S)-3,19,19-trimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicos-8-en-14-yl]pentanoate?
The InChIKey is YUUQVAKDDWCKKZ-RVMCDNCASA-N. The full InChI is InChI=1S/C38H55N3O6.C31H47NO7/c1-25-17-13-10-8-6-7-9-11-14-20-27(23-30(43)34-32-28(38(32,2)3)24-41(34)36(25)46)35(45)29(42)21-22-31(44)39-33(37(47)40(4)5)26-18-15-12-16-19-26;1-20-14-12-10-8-6-7-9-11-13-15-22(29(39-21(2)33)24(34)16-17-26(36)38-5)18-25(35)28-27-23(31(27,3)4)19-32(28)30(20)37/h6-7,12,15-16,18-19,25,27-28,32-35,45H,8-11,13-14,17,20-24H2,1-5H3,(H,39,44);6-7,20,22-23,27-29H,8-19H2,1-5H3/t25-,27+,28-,32-,33-,34+,35?;20-,22+,23-,27-,28+,29?/m00/s1.
What are the key properties of N-[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]-5-hydroxy-4-oxo-5-[(3S,14R,17S,18R,20S)-3,19,19-trimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicos-8-en-14-yl]pentanamide;methyl 5-acetyloxy-4-oxo-5-[(3S,14R,17S,18R,20S)-3,19,19-trimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicos-8-en-14-yl]pentanoate?
N-[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]-5-hydroxy-4-oxo-5-[(3S,14R,17S,18R,20S)-3,19,19-trimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicos-8-en-14-yl]pentanamide;methyl 5-acetyloxy-4-oxo-5-[(3S,14R,17S,18R,20S)-3,19,19-trimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicos-8-en-14-yl]pentanoate has a molecular weight of 1195.59 g/mol, XLogP of 9.85, 14 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]-5-hydroxy-4-oxo-5-[(3S,14R,17S,18R,20S)-3,19,19-trimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicos-8-en-14-yl]pentanamide;methyl 5-acetyloxy-4-oxo-5-[(3S,14R,17S,18R,20S)-3,19,19-trimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicos-8-en-14-yl]pentanoate is sourced from PubChem (CID 162021501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).