6-[(3S,6S,9S,12R)-3,6-dibenzyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]-N-hydroxyhexanamide

C31H39N5O6 — CID 6917986

IUPAC6-[(3S,6S,9S,12R)-3,6-dibenzyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]-N-hydroxyhexanamide
SMILESO=C(CCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O)NO
InChIInChI=1S/C31H39N5O6/c37-27(35-42)17-9-3-8-15-23-28(38)33-24(19-21-11-4-1-5-12-21)29(39)34-25(20-22-13-6-2-7-14-22)31(41)36-18-10-16-26(36)30(40)32-23/h1-2,4-7,11-14,23-26,42H,3,8-10,15-20H2,(H,32,40)(H,33,38)(H,34,39)(H,35,37)/t23-,24-,25-,26+/m0/s1
InChIKeyFQWUNUXAOHTLLG-ASDGIDEWSA-N
MW577.68 g/mol
LogP1.39
Rot. Bonds10

About 6-[(3S,6S,9S,12R)-3,6-dibenzyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]-N-hydroxyhexanamide

6-[(3S,6S,9S,12R)-3,6-dibenzyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]-N-hydroxyhexanamide (PubChem CID 6917986) has the molecular formula C31H39N5O6 and a molecular weight of 577.68 g/mol. Its IUPAC name is 6-[(3S,6S,9S,12R)-3,6-dibenzyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]-N-hydroxyhexanamide.

Molecular Properties

Compound Name6-[(3S,6S,9S,12R)-3,6-dibenzyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]-N-hydroxyhexanamide
PubChem CID6917986
Molecular FormulaC31H39N5O6
Molecular Weight577.68 g/mol
Exact Mass577.29
IUPAC Name6-[(3S,6S,9S,12R)-3,6-dibenzyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]-N-hydroxyhexanamide
SMILESO=C(CCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O)NO
InChIInChI=1S/C31H39N5O6/c37-27(35-42)17-9-3-8-15-23-28(38)33-24(19-21-11-4-1-5-12-21)29(39)34-25(20-22-13-6-2-7-14-22)31(41)36-18-10-16-26(36)30(40)32-23/h1-2,4-7,11-14,23-26,42H,3,8-10,15-20H2,(H,32,40)(H,33,38)(H,34,39)(H,35,37)/t23-,24-,25-,26+/m0/s1
InChIKeyFQWUNUXAOHTLLG-ASDGIDEWSA-N
XLogP1.39
TPSA156.94 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.68
LogP ≤ 51.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(3S,6S,9S,12R)-3,6-dibenzyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]-N-hydroxyhexanamide?
The IUPAC name of 6-[(3S,6S,9S,12R)-3,6-dibenzyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]-N-hydroxyhexanamide (CID 6917986) is 6-[(3S,6S,9S,12R)-3,6-dibenzyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]-N-hydroxyhexanamide.
What is the SMILES notation for 6-[(3S,6S,9S,12R)-3,6-dibenzyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]-N-hydroxyhexanamide?
The canonical SMILES for 6-[(3S,6S,9S,12R)-3,6-dibenzyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]-N-hydroxyhexanamide is O=C(CCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O)NO.
What is the InChIKey of 6-[(3S,6S,9S,12R)-3,6-dibenzyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]-N-hydroxyhexanamide?
The InChIKey is FQWUNUXAOHTLLG-ASDGIDEWSA-N. The full InChI is InChI=1S/C31H39N5O6/c37-27(35-42)17-9-3-8-15-23-28(38)33-24(19-21-11-4-1-5-12-21)29(39)34-25(20-22-13-6-2-7-14-22)31(41)36-18-10-16-26(36)30(40)32-23/h1-2,4-7,11-14,23-26,42H,3,8-10,15-20H2,(H,32,40)(H,33,38)(H,34,39)(H,35,37)/t23-,24-,25-,26+/m0/s1.
What are the key properties of 6-[(3S,6S,9S,12R)-3,6-dibenzyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]-N-hydroxyhexanamide?
6-[(3S,6S,9S,12R)-3,6-dibenzyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]-N-hydroxyhexanamide has a molecular weight of 577.68 g/mol, XLogP of 1.39, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S,6S,9S,12R)-3,6-dibenzyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]-N-hydroxyhexanamide is sourced from PubChem (CID 6917986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).