(3S,6S,9S,13R)-3,6-dibenzyl-9-[6-[(2S)-oxiran-2-yl]-6-oxohexyl]-1,4,7,10-tetrazabicyclo[11.3.0]hexadecane-2,5,8,11-tetrone

C34H42N4O6 — CID 155560271

IUPAC(3S,6S,9S,13R)-3,6-dibenzyl-9-[6-[(2S)-oxiran-2-yl]-6-oxohexyl]-1,4,7,10-tetrazabicyclo[11.3.0]hexadecane-2,5,8,11-tetrone
SMILESO=C1C[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCCC(=O)[C@@H]2CO2)N1
InChIInChI=1S/C34H42N4O6/c39-29(30-22-44-30)17-9-3-8-16-26-32(41)36-27(19-23-11-4-1-5-12-23)33(42)37-28(20-24-13-6-2-7-14-24)34(43)38-18-10-15-25(38)21-31(40)35-26/h1-2,4-7,11-14,25-28,30H,3,8-10,15-22H2,(H,35,40)(H,36,41)(H,37,42)/t25-,26+,27+,28+,30+/m1/s1
InChIKeyTUJYSRGFWBQJNM-QUBFWBSFSA-N
MW602.73 g/mol
LogP2.24
Rot. Bonds11

About (3S,6S,9S,13R)-3,6-dibenzyl-9-[6-[(2S)-oxiran-2-yl]-6-oxohexyl]-1,4,7,10-tetrazabicyclo[11.3.0]hexadecane-2,5,8,11-tetrone

(3S,6S,9S,13R)-3,6-dibenzyl-9-[6-[(2S)-oxiran-2-yl]-6-oxohexyl]-1,4,7,10-tetrazabicyclo[11.3.0]hexadecane-2,5,8,11-tetrone (PubChem CID 155560271) has the molecular formula C34H42N4O6 and a molecular weight of 602.73 g/mol. Its IUPAC name is (3S,6S,9S,13R)-3,6-dibenzyl-9-[6-[(2S)-oxiran-2-yl]-6-oxohexyl]-1,4,7,10-tetrazabicyclo[11.3.0]hexadecane-2,5,8,11-tetrone.

Molecular Properties

Compound Name(3S,6S,9S,13R)-3,6-dibenzyl-9-[6-[(2S)-oxiran-2-yl]-6-oxohexyl]-1,4,7,10-tetrazabicyclo[11.3.0]hexadecane-2,5,8,11-tetrone
PubChem CID155560271
Molecular FormulaC34H42N4O6
Molecular Weight602.73 g/mol
Exact Mass602.31
IUPAC Name(3S,6S,9S,13R)-3,6-dibenzyl-9-[6-[(2S)-oxiran-2-yl]-6-oxohexyl]-1,4,7,10-tetrazabicyclo[11.3.0]hexadecane-2,5,8,11-tetrone
SMILESO=C1C[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCCC(=O)[C@@H]2CO2)N1
InChIInChI=1S/C34H42N4O6/c39-29(30-22-44-30)17-9-3-8-16-26-32(41)36-27(19-23-11-4-1-5-12-23)33(42)37-28(20-24-13-6-2-7-14-24)34(43)38-18-10-15-25(38)21-31(40)35-26/h1-2,4-7,11-14,25-28,30H,3,8-10,15-22H2,(H,35,40)(H,36,41)(H,37,42)/t25-,26+,27+,28+,30+/m1/s1
InChIKeyTUJYSRGFWBQJNM-QUBFWBSFSA-N
XLogP2.24
TPSA137.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.73
LogP ≤ 52.24
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,6S,9S,13R)-3,6-dibenzyl-9-[6-[(2S)-oxiran-2-yl]-6-oxohexyl]-1,4,7,10-tetrazabicyclo[11.3.0]hexadecane-2,5,8,11-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,13R)-3,6-dibenzyl-9-[6-[(2S)-oxiran-2-yl]-6-oxohexyl]-1,4,7,10-tetrazabicyclo[11.3.0]hexadecane-2,5,8,11-tetrone?
The IUPAC name of (3S,6S,9S,13R)-3,6-dibenzyl-9-[6-[(2S)-oxiran-2-yl]-6-oxohexyl]-1,4,7,10-tetrazabicyclo[11.3.0]hexadecane-2,5,8,11-tetrone (CID 155560271) is (3S,6S,9S,13R)-3,6-dibenzyl-9-[6-[(2S)-oxiran-2-yl]-6-oxohexyl]-1,4,7,10-tetrazabicyclo[11.3.0]hexadecane-2,5,8,11-tetrone.
What is the SMILES notation for (3S,6S,9S,13R)-3,6-dibenzyl-9-[6-[(2S)-oxiran-2-yl]-6-oxohexyl]-1,4,7,10-tetrazabicyclo[11.3.0]hexadecane-2,5,8,11-tetrone?
The canonical SMILES for (3S,6S,9S,13R)-3,6-dibenzyl-9-[6-[(2S)-oxiran-2-yl]-6-oxohexyl]-1,4,7,10-tetrazabicyclo[11.3.0]hexadecane-2,5,8,11-tetrone is O=C1C[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCCC(=O)[C@@H]2CO2)N1.
What is the InChIKey of (3S,6S,9S,13R)-3,6-dibenzyl-9-[6-[(2S)-oxiran-2-yl]-6-oxohexyl]-1,4,7,10-tetrazabicyclo[11.3.0]hexadecane-2,5,8,11-tetrone?
The InChIKey is TUJYSRGFWBQJNM-QUBFWBSFSA-N. The full InChI is InChI=1S/C34H42N4O6/c39-29(30-22-44-30)17-9-3-8-16-26-32(41)36-27(19-23-11-4-1-5-12-23)33(42)37-28(20-24-13-6-2-7-14-24)34(43)38-18-10-15-25(38)21-31(40)35-26/h1-2,4-7,11-14,25-28,30H,3,8-10,15-22H2,(H,35,40)(H,36,41)(H,37,42)/t25-,26+,27+,28+,30+/m1/s1.
What are the key properties of (3S,6S,9S,13R)-3,6-dibenzyl-9-[6-[(2S)-oxiran-2-yl]-6-oxohexyl]-1,4,7,10-tetrazabicyclo[11.3.0]hexadecane-2,5,8,11-tetrone?
(3S,6S,9S,13R)-3,6-dibenzyl-9-[6-[(2S)-oxiran-2-yl]-6-oxohexyl]-1,4,7,10-tetrazabicyclo[11.3.0]hexadecane-2,5,8,11-tetrone has a molecular weight of 602.73 g/mol, XLogP of 2.24, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9S,13R)-3,6-dibenzyl-9-[6-[(2S)-oxiran-2-yl]-6-oxohexyl]-1,4,7,10-tetrazabicyclo[11.3.0]hexadecane-2,5,8,11-tetrone is sourced from PubChem (CID 155560271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).