(3S)-1,4,7-tribenzyl-3-methyl-10-prop-2-ynyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone

C33H34N4O4 — CID 177116281

IUPAC(3S)-1,4,7-tribenzyl-3-methyl-10-prop-2-ynyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
SMILESC#CCN1CC(=O)N(Cc2ccccc2)CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)N(Cc2ccccc2)CC1=O
InChIInChI=1S/C33H34N4O4/c1-3-19-34-23-31(39)35(20-27-13-7-4-8-14-27)25-32(40)37(22-29-17-11-6-12-18-29)26(2)33(41)36(24-30(34)38)21-28-15-9-5-10-16-28/h1,4-18,26H,19-25H2,2H3/t26-/m0/s1
InChIKeyAKNIQUPUAOURKP-SANMLTNESA-N
MW550.66 g/mol
LogP2.94
Rot. Bonds7

About (3S)-1,4,7-tribenzyl-3-methyl-10-prop-2-ynyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone

(3S)-1,4,7-tribenzyl-3-methyl-10-prop-2-ynyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone (PubChem CID 177116281) has the molecular formula C33H34N4O4 and a molecular weight of 550.66 g/mol. Its IUPAC name is (3S)-1,4,7-tribenzyl-3-methyl-10-prop-2-ynyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone.

Molecular Properties

Compound Name(3S)-1,4,7-tribenzyl-3-methyl-10-prop-2-ynyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
PubChem CID177116281
Molecular FormulaC33H34N4O4
Molecular Weight550.66 g/mol
Exact Mass550.26
IUPAC Name(3S)-1,4,7-tribenzyl-3-methyl-10-prop-2-ynyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
SMILESC#CCN1CC(=O)N(Cc2ccccc2)CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)N(Cc2ccccc2)CC1=O
InChIInChI=1S/C33H34N4O4/c1-3-19-34-23-31(39)35(20-27-13-7-4-8-14-27)25-32(40)37(22-29-17-11-6-12-18-29)26(2)33(41)36(24-30(34)38)21-28-15-9-5-10-16-28/h1,4-18,26H,19-25H2,2H3/t26-/m0/s1
InChIKeyAKNIQUPUAOURKP-SANMLTNESA-N
XLogP2.94
TPSA81.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.66
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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(3S)-1-benzyl-3-methyl-4-(pyridin-2-ylmethyl)piperazine-2,5-dione
CID 165424137
(3R)-1-benzyl-3-methyl-4-(pyridin-2-ylmethyl)piperazine-2,5-dione
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(3S)-1-benzyl-4-[(2,6-difluoro-3-methylphenyl)methyl]-3-methylpiperazine-2,5-dione
CID 165423919
(3S)-1-benzyl-4-(3,3-dimethylbutyl)-3-methylpiperazine-2,5-dione
CID 165420575
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CID 165426572
(3S)-1-benzyl-4-[2-(2-methoxyethoxy)ethyl]-3-methylpiperazine-2,5-dione
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CID 165423642
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Frequently Asked Questions

What is the IUPAC name of (3S)-1,4,7-tribenzyl-3-methyl-10-prop-2-ynyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone?
The IUPAC name of (3S)-1,4,7-tribenzyl-3-methyl-10-prop-2-ynyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone (CID 177116281) is (3S)-1,4,7-tribenzyl-3-methyl-10-prop-2-ynyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone.
What is the SMILES notation for (3S)-1,4,7-tribenzyl-3-methyl-10-prop-2-ynyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone?
The canonical SMILES for (3S)-1,4,7-tribenzyl-3-methyl-10-prop-2-ynyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone is C#CCN1CC(=O)N(Cc2ccccc2)CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)N(Cc2ccccc2)CC1=O.
What is the InChIKey of (3S)-1,4,7-tribenzyl-3-methyl-10-prop-2-ynyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone?
The InChIKey is AKNIQUPUAOURKP-SANMLTNESA-N. The full InChI is InChI=1S/C33H34N4O4/c1-3-19-34-23-31(39)35(20-27-13-7-4-8-14-27)25-32(40)37(22-29-17-11-6-12-18-29)26(2)33(41)36(24-30(34)38)21-28-15-9-5-10-16-28/h1,4-18,26H,19-25H2,2H3/t26-/m0/s1.
What are the key properties of (3S)-1,4,7-tribenzyl-3-methyl-10-prop-2-ynyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone?
(3S)-1,4,7-tribenzyl-3-methyl-10-prop-2-ynyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone has a molecular weight of 550.66 g/mol, XLogP of 2.94, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1,4,7-tribenzyl-3-methyl-10-prop-2-ynyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone is sourced from PubChem (CID 177116281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).