N-[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]-4,5-dioxo-5-[(3S,8E,14R,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-en-14-yl]pentanamide

C39H55N3O7 — CID 58311300

IUPACN-[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]-4,5-dioxo-5-[(3S,8E,14R,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-en-14-yl]pentanamide
SMILESC[C@H]1CCCC/C=C/CCCC[C@@H](C(=O)C(=O)CCC(=O)N[C@H](C(=O)N(C)C)c2ccccc2)CC(=O)C2[C@H]3CC(C)(C)OC3CN2C1=O
InChIInChI=1S/C39H55N3O7/c1-26-17-13-10-8-6-7-9-11-14-20-28(23-31(44)35-29-24-39(2,3)49-32(29)25-42(35)37(26)47)36(46)30(43)21-22-33(45)40-34(38(48)41(4)5)27-18-15-12-16-19-27/h6-7,12,15-16,18-19,26,28-29,32,34-35H,8-11,13-14,17,20-25H2,1-5H3,(H,40,45)/b7-6+/t26-,28+,29-,32?,34-,35?/m0/s1
InChIKeyHIKHKZJAQDKGRB-AHZPRDDTSA-N
MW677.88 g/mol
LogP5.15
Rot. Bonds8

About N-[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]-4,5-dioxo-5-[(3S,8E,14R,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-en-14-yl]pentanamide

N-[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]-4,5-dioxo-5-[(3S,8E,14R,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-en-14-yl]pentanamide (PubChem CID 58311300) has the molecular formula C39H55N3O7 and a molecular weight of 677.88 g/mol. Its IUPAC name is N-[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]-4,5-dioxo-5-[(3S,8E,14R,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-en-14-yl]pentanamide.

Molecular Properties

Compound NameN-[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]-4,5-dioxo-5-[(3S,8E,14R,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-en-14-yl]pentanamide
PubChem CID58311300
Molecular FormulaC39H55N3O7
Molecular Weight677.88 g/mol
Exact Mass677.40
IUPAC NameN-[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]-4,5-dioxo-5-[(3S,8E,14R,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-en-14-yl]pentanamide
SMILESC[C@H]1CCCC/C=C/CCCC[C@@H](C(=O)C(=O)CCC(=O)N[C@H](C(=O)N(C)C)c2ccccc2)CC(=O)C2[C@H]3CC(C)(C)OC3CN2C1=O
InChIInChI=1S/C39H55N3O7/c1-26-17-13-10-8-6-7-9-11-14-20-28(23-31(44)35-29-24-39(2,3)49-32(29)25-42(35)37(26)47)36(46)30(43)21-22-33(45)40-34(38(48)41(4)5)27-18-15-12-16-19-27/h6-7,12,15-16,18-19,26,28-29,32,34-35H,8-11,13-14,17,20-25H2,1-5H3,(H,40,45)/b7-6+/t26-,28+,29-,32?,34-,35?/m0/s1
InChIKeyHIKHKZJAQDKGRB-AHZPRDDTSA-N
XLogP5.15
TPSA130.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.88
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]-4,5-dioxo-5-[(3S,8E,14R,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-en-14-yl]pentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]-4,5-dioxo-5-[(3S,8E,14R,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-en-14-yl]pentanamide?
The IUPAC name of N-[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]-4,5-dioxo-5-[(3S,8E,14R,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-en-14-yl]pentanamide (CID 58311300) is N-[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]-4,5-dioxo-5-[(3S,8E,14R,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-en-14-yl]pentanamide.
What is the SMILES notation for N-[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]-4,5-dioxo-5-[(3S,8E,14R,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-en-14-yl]pentanamide?
The canonical SMILES for N-[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]-4,5-dioxo-5-[(3S,8E,14R,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-en-14-yl]pentanamide is C[C@H]1CCCC/C=C/CCCC[C@@H](C(=O)C(=O)CCC(=O)N[C@H](C(=O)N(C)C)c2ccccc2)CC(=O)C2[C@H]3CC(C)(C)OC3CN2C1=O.
What is the InChIKey of N-[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]-4,5-dioxo-5-[(3S,8E,14R,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-en-14-yl]pentanamide?
The InChIKey is HIKHKZJAQDKGRB-AHZPRDDTSA-N. The full InChI is InChI=1S/C39H55N3O7/c1-26-17-13-10-8-6-7-9-11-14-20-28(23-31(44)35-29-24-39(2,3)49-32(29)25-42(35)37(26)47)36(46)30(43)21-22-33(45)40-34(38(48)41(4)5)27-18-15-12-16-19-27/h6-7,12,15-16,18-19,26,28-29,32,34-35H,8-11,13-14,17,20-25H2,1-5H3,(H,40,45)/b7-6+/t26-,28+,29-,32?,34-,35?/m0/s1.
What are the key properties of N-[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]-4,5-dioxo-5-[(3S,8E,14R,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-en-14-yl]pentanamide?
N-[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]-4,5-dioxo-5-[(3S,8E,14R,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-en-14-yl]pentanamide has a molecular weight of 677.88 g/mol, XLogP of 5.15, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]-4,5-dioxo-5-[(3S,8E,14R,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-en-14-yl]pentanamide is sourced from PubChem (CID 58311300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).