(3S,6S,9S,13S)-9-methyl-13-(2-methylpropyl)-3-(naphthalen-1-ylmethyl)-6-(6-oxooctyl)-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone

C33H46N4O5 — CID 44598536

IUPAC(3S,6S,9S,13S)-9-methyl-13-(2-methylpropyl)-3-(naphthalen-1-ylmethyl)-6-(6-oxooctyl)-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone
SMILESCCC(=O)CCCCC[C@@H]1NC(=O)[C@H](C)NC(=O)C[C@H](CC(C)C)NC(=O)[C@H](Cc2cccc3ccccc23)NC1=O
InChIInChI=1S/C33H46N4O5/c1-5-26(38)15-7-6-8-17-28-32(41)37-29(19-24-14-11-13-23-12-9-10-16-27(23)24)33(42)35-25(18-21(2)3)20-30(39)34-22(4)31(40)36-28/h9-14,16,21-22,25,28-29H,5-8,15,17-20H2,1-4H3,(H,34,39)(H,35,42)(H,36,40)(H,37,41)/t22-,25-,28-,29-/m0/s1
InChIKeyHFDUFQFVUVYKCX-MQIQBBKZSA-N
MW578.75 g/mol
LogP3.72
Rot. Bonds11

About (3S,6S,9S,13S)-9-methyl-13-(2-methylpropyl)-3-(naphthalen-1-ylmethyl)-6-(6-oxooctyl)-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone

(3S,6S,9S,13S)-9-methyl-13-(2-methylpropyl)-3-(naphthalen-1-ylmethyl)-6-(6-oxooctyl)-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone (PubChem CID 44598536) has the molecular formula C33H46N4O5 and a molecular weight of 578.75 g/mol. Its IUPAC name is (3S,6S,9S,13S)-9-methyl-13-(2-methylpropyl)-3-(naphthalen-1-ylmethyl)-6-(6-oxooctyl)-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone.

Molecular Properties

Compound Name(3S,6S,9S,13S)-9-methyl-13-(2-methylpropyl)-3-(naphthalen-1-ylmethyl)-6-(6-oxooctyl)-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone
PubChem CID44598536
Molecular FormulaC33H46N4O5
Molecular Weight578.75 g/mol
Exact Mass578.35
IUPAC Name(3S,6S,9S,13S)-9-methyl-13-(2-methylpropyl)-3-(naphthalen-1-ylmethyl)-6-(6-oxooctyl)-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone
SMILESCCC(=O)CCCCC[C@@H]1NC(=O)[C@H](C)NC(=O)C[C@H](CC(C)C)NC(=O)[C@H](Cc2cccc3ccccc23)NC1=O
InChIInChI=1S/C33H46N4O5/c1-5-26(38)15-7-6-8-17-28-32(41)37-29(19-24-14-11-13-23-12-9-10-16-27(23)24)33(42)35-25(18-21(2)3)20-30(39)34-22(4)31(40)36-28/h9-14,16,21-22,25,28-29H,5-8,15,17-20H2,1-4H3,(H,34,39)(H,35,42)(H,36,40)(H,37,41)/t22-,25-,28-,29-/m0/s1
InChIKeyHFDUFQFVUVYKCX-MQIQBBKZSA-N
XLogP3.72
TPSA133.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.75
LogP ≤ 53.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S,6S,9S,13S)-9-methyl-13-(2-methylpropyl)-3-(naphthalen-1-ylmethyl)-6-(6-oxooctyl)-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,13S)-9-methyl-13-(2-methylpropyl)-3-(naphthalen-1-ylmethyl)-6-(6-oxooctyl)-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone?
The IUPAC name of (3S,6S,9S,13S)-9-methyl-13-(2-methylpropyl)-3-(naphthalen-1-ylmethyl)-6-(6-oxooctyl)-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone (CID 44598536) is (3S,6S,9S,13S)-9-methyl-13-(2-methylpropyl)-3-(naphthalen-1-ylmethyl)-6-(6-oxooctyl)-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone.
What is the SMILES notation for (3S,6S,9S,13S)-9-methyl-13-(2-methylpropyl)-3-(naphthalen-1-ylmethyl)-6-(6-oxooctyl)-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone?
The canonical SMILES for (3S,6S,9S,13S)-9-methyl-13-(2-methylpropyl)-3-(naphthalen-1-ylmethyl)-6-(6-oxooctyl)-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone is CCC(=O)CCCCC[C@@H]1NC(=O)[C@H](C)NC(=O)C[C@H](CC(C)C)NC(=O)[C@H](Cc2cccc3ccccc23)NC1=O.
What is the InChIKey of (3S,6S,9S,13S)-9-methyl-13-(2-methylpropyl)-3-(naphthalen-1-ylmethyl)-6-(6-oxooctyl)-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone?
The InChIKey is HFDUFQFVUVYKCX-MQIQBBKZSA-N. The full InChI is InChI=1S/C33H46N4O5/c1-5-26(38)15-7-6-8-17-28-32(41)37-29(19-24-14-11-13-23-12-9-10-16-27(23)24)33(42)35-25(18-21(2)3)20-30(39)34-22(4)31(40)36-28/h9-14,16,21-22,25,28-29H,5-8,15,17-20H2,1-4H3,(H,34,39)(H,35,42)(H,36,40)(H,37,41)/t22-,25-,28-,29-/m0/s1.
What are the key properties of (3S,6S,9S,13S)-9-methyl-13-(2-methylpropyl)-3-(naphthalen-1-ylmethyl)-6-(6-oxooctyl)-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone?
(3S,6S,9S,13S)-9-methyl-13-(2-methylpropyl)-3-(naphthalen-1-ylmethyl)-6-(6-oxooctyl)-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone has a molecular weight of 578.75 g/mol, XLogP of 3.72, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9S,13S)-9-methyl-13-(2-methylpropyl)-3-(naphthalen-1-ylmethyl)-6-(6-oxooctyl)-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone is sourced from PubChem (CID 44598536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).