(10R,14S)-10-methyl-14-(2-methylpropanoyl)-10-(propan-2-ylamino)-3-oxa-1,13-diazabicyclo[12.2.1]heptadec-5-ene-2,11-dione

C22H37N3O4 — CID 174152375

IUPAC(10R,14S)-10-methyl-14-(2-methylpropanoyl)-10-(propan-2-ylamino)-3-oxa-1,13-diazabicyclo[12.2.1]heptadec-5-ene-2,11-dione
SMILESCC(C)N[C@]1(C)CCCC=CCOC(=O)N2CC[C@@](C(=O)C(C)C)(C2)NCC1=O
InChIInChI=1S/C22H37N3O4/c1-16(2)19(27)22-11-12-25(15-22)20(28)29-13-9-7-6-8-10-21(5,24-17(3)4)18(26)14-23-22/h7,9,16-17,23-24H,6,8,10-15H2,1-5H3/t21-,22+/m1/s1
InChIKeyOZGCXXSEKXRAGI-YADHBBJMSA-N
MW407.56 g/mol
LogP2.45
Rot. Bonds4

About (10R,14S)-10-methyl-14-(2-methylpropanoyl)-10-(propan-2-ylamino)-3-oxa-1,13-diazabicyclo[12.2.1]heptadec-5-ene-2,11-dione

(10R,14S)-10-methyl-14-(2-methylpropanoyl)-10-(propan-2-ylamino)-3-oxa-1,13-diazabicyclo[12.2.1]heptadec-5-ene-2,11-dione (PubChem CID 174152375) has the molecular formula C22H37N3O4 and a molecular weight of 407.56 g/mol. Its IUPAC name is (10R,14S)-10-methyl-14-(2-methylpropanoyl)-10-(propan-2-ylamino)-3-oxa-1,13-diazabicyclo[12.2.1]heptadec-5-ene-2,11-dione.

Molecular Properties

Compound Name(10R,14S)-10-methyl-14-(2-methylpropanoyl)-10-(propan-2-ylamino)-3-oxa-1,13-diazabicyclo[12.2.1]heptadec-5-ene-2,11-dione
PubChem CID174152375
Molecular FormulaC22H37N3O4
Molecular Weight407.56 g/mol
Exact Mass407.28
IUPAC Name(10R,14S)-10-methyl-14-(2-methylpropanoyl)-10-(propan-2-ylamino)-3-oxa-1,13-diazabicyclo[12.2.1]heptadec-5-ene-2,11-dione
SMILESCC(C)N[C@]1(C)CCCC=CCOC(=O)N2CC[C@@](C(=O)C(C)C)(C2)NCC1=O
InChIInChI=1S/C22H37N3O4/c1-16(2)19(27)22-11-12-25(15-22)20(28)29-13-9-7-6-8-10-21(5,24-17(3)4)18(26)14-23-22/h7,9,16-17,23-24H,6,8,10-15H2,1-5H3/t21-,22+/m1/s1
InChIKeyOZGCXXSEKXRAGI-YADHBBJMSA-N
XLogP2.45
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(11S,15S)-11-methyl-15-(2-methylpropanoyl)-11-(propan-2-ylamino)-3-oxa-1,14-diazabicyclo[13.2.1]octadec-5-ene-2,12-dione
CID 159307744
(5Z,12R,16R)-12-methyl-16-(2-methylpropanoyl)-12-(propan-2-ylamino)-3-oxa-1,15-diazabicyclo[14.2.1]nonadec-5-ene-2,13-dione
CID 170410906
(12S,16S)-12-methyl-16-(2-methylpropanoyl)-12-(propan-2-ylamino)-3-oxa-1,15-diazabicyclo[14.2.1]nonadec-5-ene-2,13-dione;sulfane
CID 160774210
(12S)-12-methyl-16-(2-methylpropanoyl)-12-(propan-2-ylamino)-3-oxa-1,15-diazabicyclo[14.1.1]octadec-5-ene-2,13-dione
CID 161026131
(5E,12R,16S)-10,12-dimethyl-16-(2-methylpropanoyl)-12-(propan-2-ylamino)-3,8-dioxa-1,10,15-triazabicyclo[14.2.1]nonadec-5-ene-2,9,13-trione
CID 170410738
sulfane;(6S,10S)-3,6,10,13-tetramethyl-6-(2-methylpropanoyl)-10-(propan-2-ylamino)-1,15-dioxa-3,7,13-triazacyclononadec-17-ene-2,9,14-trione
CID 160830721
(3E,7R)-7-methyl-11-(2-methylpropanoyl)-7-(propan-2-ylamino)-1,10-diazabicyclo[9.1.1]tridec-3-en-8-one
CID 170410929
(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
8-methyl-8-(2-methylpropanoyl)-12-(propan-2-ylamino)-3-oxa-1,9-diazabicyclo[10.1.1]tetradec-5-ene-2,11-dione
CID 162057684
2-methyl-1-(3-methylpyrrolidin-3-yl)propan-1-one
CID 116569850
methyl 1-phenyl-4-(propan-2-ylamino)piperidine-4-carboxylate
CID 106820599
(6S,10S)-10-(2-aminoacetyl)-6,10-dimethyl-6-(methylamino)-1,9,15,16-tetrazabicyclo[12.2.1]heptadeca-14(17),15-dien-7-one
CID 58027941

Frequently Asked Questions

What is the IUPAC name of (10R,14S)-10-methyl-14-(2-methylpropanoyl)-10-(propan-2-ylamino)-3-oxa-1,13-diazabicyclo[12.2.1]heptadec-5-ene-2,11-dione?
The IUPAC name of (10R,14S)-10-methyl-14-(2-methylpropanoyl)-10-(propan-2-ylamino)-3-oxa-1,13-diazabicyclo[12.2.1]heptadec-5-ene-2,11-dione (CID 174152375) is (10R,14S)-10-methyl-14-(2-methylpropanoyl)-10-(propan-2-ylamino)-3-oxa-1,13-diazabicyclo[12.2.1]heptadec-5-ene-2,11-dione.
What is the SMILES notation for (10R,14S)-10-methyl-14-(2-methylpropanoyl)-10-(propan-2-ylamino)-3-oxa-1,13-diazabicyclo[12.2.1]heptadec-5-ene-2,11-dione?
The canonical SMILES for (10R,14S)-10-methyl-14-(2-methylpropanoyl)-10-(propan-2-ylamino)-3-oxa-1,13-diazabicyclo[12.2.1]heptadec-5-ene-2,11-dione is CC(C)N[C@]1(C)CCCC=CCOC(=O)N2CC[C@@](C(=O)C(C)C)(C2)NCC1=O.
What is the InChIKey of (10R,14S)-10-methyl-14-(2-methylpropanoyl)-10-(propan-2-ylamino)-3-oxa-1,13-diazabicyclo[12.2.1]heptadec-5-ene-2,11-dione?
The InChIKey is OZGCXXSEKXRAGI-YADHBBJMSA-N. The full InChI is InChI=1S/C22H37N3O4/c1-16(2)19(27)22-11-12-25(15-22)20(28)29-13-9-7-6-8-10-21(5,24-17(3)4)18(26)14-23-22/h7,9,16-17,23-24H,6,8,10-15H2,1-5H3/t21-,22+/m1/s1.
What are the key properties of (10R,14S)-10-methyl-14-(2-methylpropanoyl)-10-(propan-2-ylamino)-3-oxa-1,13-diazabicyclo[12.2.1]heptadec-5-ene-2,11-dione?
(10R,14S)-10-methyl-14-(2-methylpropanoyl)-10-(propan-2-ylamino)-3-oxa-1,13-diazabicyclo[12.2.1]heptadec-5-ene-2,11-dione has a molecular weight of 407.56 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,14S)-10-methyl-14-(2-methylpropanoyl)-10-(propan-2-ylamino)-3-oxa-1,13-diazabicyclo[12.2.1]heptadec-5-ene-2,11-dione is sourced from PubChem (CID 174152375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).