(3S,9S,12R)-3-benzyl-6,6-dimethyl-9-[6-(oxiran-2-yl)-6-oxohexyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,11-trione

C28H40N4O5 — CID 155512972

IUPAC(3S,9S,12R)-3-benzyl-6,6-dimethyl-9-[6-(oxiran-2-yl)-6-oxohexyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,11-trione
SMILESCC1(C)NC[C@H](CCCCCC(=O)C2CO2)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C28H40N4O5/c1-28(2)27(36)31-21(16-19-10-5-3-6-11-19)26(35)32-15-9-13-22(32)25(34)30-20(17-29-28)12-7-4-8-14-23(33)24-18-37-24/h3,5-6,10-11,20-22,24,29H,4,7-9,12-18H2,1-2H3,(H,30,34)(H,31,36)/t20-,21-,22+,24?/m0/s1
InChIKeyRVHNCNVISIEAPB-WPYSJIMHSA-N
MW512.65 g/mol
LogP1.49
Rot. Bonds9

About (3S,9S,12R)-3-benzyl-6,6-dimethyl-9-[6-(oxiran-2-yl)-6-oxohexyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,11-trione

(3S,9S,12R)-3-benzyl-6,6-dimethyl-9-[6-(oxiran-2-yl)-6-oxohexyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,11-trione (PubChem CID 155512972) has the molecular formula C28H40N4O5 and a molecular weight of 512.65 g/mol. Its IUPAC name is (3S,9S,12R)-3-benzyl-6,6-dimethyl-9-[6-(oxiran-2-yl)-6-oxohexyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,11-trione.

Molecular Properties

Compound Name(3S,9S,12R)-3-benzyl-6,6-dimethyl-9-[6-(oxiran-2-yl)-6-oxohexyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,11-trione
PubChem CID155512972
Molecular FormulaC28H40N4O5
Molecular Weight512.65 g/mol
Exact Mass512.30
IUPAC Name(3S,9S,12R)-3-benzyl-6,6-dimethyl-9-[6-(oxiran-2-yl)-6-oxohexyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,11-trione
SMILESCC1(C)NC[C@H](CCCCCC(=O)C2CO2)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C28H40N4O5/c1-28(2)27(36)31-21(16-19-10-5-3-6-11-19)26(35)32-15-9-13-22(32)25(34)30-20(17-29-28)12-7-4-8-14-23(33)24-18-37-24/h3,5-6,10-11,20-22,24,29H,4,7-9,12-18H2,1-2H3,(H,30,34)(H,31,36)/t20-,21-,22+,24?/m0/s1
InChIKeyRVHNCNVISIEAPB-WPYSJIMHSA-N
XLogP1.49
TPSA120.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.65
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (3S,9S,12R)-3-benzyl-6,6-dimethyl-9-[6-(oxiran-2-yl)-6-oxohexyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,11-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,9S,12R)-3-benzyl-6,6-dimethyl-9-[6-(oxiran-2-yl)-6-oxohexyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,11-trione?
The IUPAC name of (3S,9S,12R)-3-benzyl-6,6-dimethyl-9-[6-(oxiran-2-yl)-6-oxohexyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,11-trione (CID 155512972) is (3S,9S,12R)-3-benzyl-6,6-dimethyl-9-[6-(oxiran-2-yl)-6-oxohexyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,11-trione.
What is the SMILES notation for (3S,9S,12R)-3-benzyl-6,6-dimethyl-9-[6-(oxiran-2-yl)-6-oxohexyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,11-trione?
The canonical SMILES for (3S,9S,12R)-3-benzyl-6,6-dimethyl-9-[6-(oxiran-2-yl)-6-oxohexyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,11-trione is CC1(C)NC[C@H](CCCCCC(=O)C2CO2)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O.
What is the InChIKey of (3S,9S,12R)-3-benzyl-6,6-dimethyl-9-[6-(oxiran-2-yl)-6-oxohexyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,11-trione?
The InChIKey is RVHNCNVISIEAPB-WPYSJIMHSA-N. The full InChI is InChI=1S/C28H40N4O5/c1-28(2)27(36)31-21(16-19-10-5-3-6-11-19)26(35)32-15-9-13-22(32)25(34)30-20(17-29-28)12-7-4-8-14-23(33)24-18-37-24/h3,5-6,10-11,20-22,24,29H,4,7-9,12-18H2,1-2H3,(H,30,34)(H,31,36)/t20-,21-,22+,24?/m0/s1.
What are the key properties of (3S,9S,12R)-3-benzyl-6,6-dimethyl-9-[6-(oxiran-2-yl)-6-oxohexyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,11-trione?
(3S,9S,12R)-3-benzyl-6,6-dimethyl-9-[6-(oxiran-2-yl)-6-oxohexyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,11-trione has a molecular weight of 512.65 g/mol, XLogP of 1.49, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,9S,12R)-3-benzyl-6,6-dimethyl-9-[6-(oxiran-2-yl)-6-oxohexyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,11-trione is sourced from PubChem (CID 155512972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).