(5E,13S)-10,13-dimethyl-13-(2-methylpropanoyl)-17-(propan-2-ylamino)-3,8-dioxa-1,10,14-triazabicyclo[15.1.1]nonadec-5-ene-2,9,16-trione

C23H38N4O6 — CID 170410577

IUPAC(5E,13S)-10,13-dimethyl-13-(2-methylpropanoyl)-17-(propan-2-ylamino)-3,8-dioxa-1,10,14-triazabicyclo[15.1.1]nonadec-5-ene-2,9,16-trione
SMILESCC(C)NC12CN(C1)C(=O)OC/C=C/COC(=O)N(C)CC[C@@](C)(C(=O)C(C)C)NCC2=O
InChIInChI=1S/C23H38N4O6/c1-16(2)19(29)22(5)9-10-26(6)20(30)32-11-7-8-12-33-21(31)27-14-23(15-27,25-17(3)4)18(28)13-24-22/h7-8,16-17,24-25H,9-15H2,1-6H3/b8-7+/t22-/m0/s1
InChIKeyISZMZXMCHHOWQT-DORXLWPQSA-N
MW466.58 g/mol
LogP1.35
Rot. Bonds4

About (5E,13S)-10,13-dimethyl-13-(2-methylpropanoyl)-17-(propan-2-ylamino)-3,8-dioxa-1,10,14-triazabicyclo[15.1.1]nonadec-5-ene-2,9,16-trione

(5E,13S)-10,13-dimethyl-13-(2-methylpropanoyl)-17-(propan-2-ylamino)-3,8-dioxa-1,10,14-triazabicyclo[15.1.1]nonadec-5-ene-2,9,16-trione (PubChem CID 170410577) has the molecular formula C23H38N4O6 and a molecular weight of 466.58 g/mol. Its IUPAC name is (5E,13S)-10,13-dimethyl-13-(2-methylpropanoyl)-17-(propan-2-ylamino)-3,8-dioxa-1,10,14-triazabicyclo[15.1.1]nonadec-5-ene-2,9,16-trione.

Molecular Properties

Compound Name(5E,13S)-10,13-dimethyl-13-(2-methylpropanoyl)-17-(propan-2-ylamino)-3,8-dioxa-1,10,14-triazabicyclo[15.1.1]nonadec-5-ene-2,9,16-trione
PubChem CID170410577
Molecular FormulaC23H38N4O6
Molecular Weight466.58 g/mol
Exact Mass466.28
IUPAC Name(5E,13S)-10,13-dimethyl-13-(2-methylpropanoyl)-17-(propan-2-ylamino)-3,8-dioxa-1,10,14-triazabicyclo[15.1.1]nonadec-5-ene-2,9,16-trione
SMILESCC(C)NC12CN(C1)C(=O)OC/C=C/COC(=O)N(C)CC[C@@](C)(C(=O)C(C)C)NCC2=O
InChIInChI=1S/C23H38N4O6/c1-16(2)19(29)22(5)9-10-26(6)20(30)32-11-7-8-12-33-21(31)27-14-23(15-27,25-17(3)4)18(28)13-24-22/h7-8,16-17,24-25H,9-15H2,1-6H3/b8-7+/t22-/m0/s1
InChIKeyISZMZXMCHHOWQT-DORXLWPQSA-N
XLogP1.35
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5E,13S)-10,13-dimethyl-13-(2-methylpropanoyl)-17-(propan-2-ylamino)-3,8-dioxa-1,10,14-triazabicyclo[15.1.1]nonadec-5-ene-2,9,16-trione?
The IUPAC name of (5E,13S)-10,13-dimethyl-13-(2-methylpropanoyl)-17-(propan-2-ylamino)-3,8-dioxa-1,10,14-triazabicyclo[15.1.1]nonadec-5-ene-2,9,16-trione (CID 170410577) is (5E,13S)-10,13-dimethyl-13-(2-methylpropanoyl)-17-(propan-2-ylamino)-3,8-dioxa-1,10,14-triazabicyclo[15.1.1]nonadec-5-ene-2,9,16-trione.
What is the SMILES notation for (5E,13S)-10,13-dimethyl-13-(2-methylpropanoyl)-17-(propan-2-ylamino)-3,8-dioxa-1,10,14-triazabicyclo[15.1.1]nonadec-5-ene-2,9,16-trione?
The canonical SMILES for (5E,13S)-10,13-dimethyl-13-(2-methylpropanoyl)-17-(propan-2-ylamino)-3,8-dioxa-1,10,14-triazabicyclo[15.1.1]nonadec-5-ene-2,9,16-trione is CC(C)NC12CN(C1)C(=O)OC/C=C/COC(=O)N(C)CC[C@@](C)(C(=O)C(C)C)NCC2=O.
What is the InChIKey of (5E,13S)-10,13-dimethyl-13-(2-methylpropanoyl)-17-(propan-2-ylamino)-3,8-dioxa-1,10,14-triazabicyclo[15.1.1]nonadec-5-ene-2,9,16-trione?
The InChIKey is ISZMZXMCHHOWQT-DORXLWPQSA-N. The full InChI is InChI=1S/C23H38N4O6/c1-16(2)19(29)22(5)9-10-26(6)20(30)32-11-7-8-12-33-21(31)27-14-23(15-27,25-17(3)4)18(28)13-24-22/h7-8,16-17,24-25H,9-15H2,1-6H3/b8-7+/t22-/m0/s1.
What are the key properties of (5E,13S)-10,13-dimethyl-13-(2-methylpropanoyl)-17-(propan-2-ylamino)-3,8-dioxa-1,10,14-triazabicyclo[15.1.1]nonadec-5-ene-2,9,16-trione?
(5E,13S)-10,13-dimethyl-13-(2-methylpropanoyl)-17-(propan-2-ylamino)-3,8-dioxa-1,10,14-triazabicyclo[15.1.1]nonadec-5-ene-2,9,16-trione has a molecular weight of 466.58 g/mol, XLogP of 1.35, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,13S)-10,13-dimethyl-13-(2-methylpropanoyl)-17-(propan-2-ylamino)-3,8-dioxa-1,10,14-triazabicyclo[15.1.1]nonadec-5-ene-2,9,16-trione is sourced from PubChem (CID 170410577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).