(18R)-18-[(1-benzyltriazol-4-yl)methyl]-3-[(4-methylsulfonylphenyl)methyl]-10,13-dioxa-3,7,16,19-tetrazaspiro[5.15]henicosane-8,17,20-trione

C33H43N7O7S — CID 154804747

IUPAC(18R)-18-[(1-benzyltriazol-4-yl)methyl]-3-[(4-methylsulfonylphenyl)methyl]-10,13-dioxa-3,7,16,19-tetrazaspiro[5.15]henicosane-8,17,20-trione
SMILESCS(=O)(=O)c1ccc(CN2CCC3(CC2)CC(=O)N[C@H](Cc2cn(Cc4ccccc4)nn2)C(=O)NCCOCCOCC(=O)N3)cc1
InChIInChI=1S/C33H43N7O7S/c1-48(44,45)28-9-7-26(8-10-28)21-39-14-11-33(12-15-39)20-30(41)35-29(32(43)34-13-16-46-17-18-47-24-31(42)36-33)19-27-23-40(38-37-27)22-25-5-3-2-4-6-25/h2-10,23,29H,11-22,24H2,1H3,(H,34,43)(H,35,41)(H,36,42)/t29-/m1/s1
InChIKeyQGEQJHYDOGLGGH-GDLZYMKVSA-N
MW681.82 g/mol
LogP0.46
Rot. Bonds7

About (18R)-18-[(1-benzyltriazol-4-yl)methyl]-3-[(4-methylsulfonylphenyl)methyl]-10,13-dioxa-3,7,16,19-tetrazaspiro[5.15]henicosane-8,17,20-trione

(18R)-18-[(1-benzyltriazol-4-yl)methyl]-3-[(4-methylsulfonylphenyl)methyl]-10,13-dioxa-3,7,16,19-tetrazaspiro[5.15]henicosane-8,17,20-trione (PubChem CID 154804747) has the molecular formula C33H43N7O7S and a molecular weight of 681.82 g/mol. Its IUPAC name is (18R)-18-[(1-benzyltriazol-4-yl)methyl]-3-[(4-methylsulfonylphenyl)methyl]-10,13-dioxa-3,7,16,19-tetrazaspiro[5.15]henicosane-8,17,20-trione.

Molecular Properties

Compound Name(18R)-18-[(1-benzyltriazol-4-yl)methyl]-3-[(4-methylsulfonylphenyl)methyl]-10,13-dioxa-3,7,16,19-tetrazaspiro[5.15]henicosane-8,17,20-trione
PubChem CID154804747
Molecular FormulaC33H43N7O7S
Molecular Weight681.82 g/mol
Exact Mass681.29
IUPAC Name(18R)-18-[(1-benzyltriazol-4-yl)methyl]-3-[(4-methylsulfonylphenyl)methyl]-10,13-dioxa-3,7,16,19-tetrazaspiro[5.15]henicosane-8,17,20-trione
SMILESCS(=O)(=O)c1ccc(CN2CCC3(CC2)CC(=O)N[C@H](Cc2cn(Cc4ccccc4)nn2)C(=O)NCCOCCOCC(=O)N3)cc1
InChIInChI=1S/C33H43N7O7S/c1-48(44,45)28-9-7-26(8-10-28)21-39-14-11-33(12-15-39)20-30(41)35-29(32(43)34-13-16-46-17-18-47-24-31(42)36-33)19-27-23-40(38-37-27)22-25-5-3-2-4-6-25/h2-10,23,29H,11-22,24H2,1H3,(H,34,43)(H,35,41)(H,36,42)/t29-/m1/s1
InChIKeyQGEQJHYDOGLGGH-GDLZYMKVSA-N
XLogP0.46
TPSA173.85 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.82
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze (18R)-18-[(1-benzyltriazol-4-yl)methyl]-3-[(4-methylsulfonylphenyl)methyl]-10,13-dioxa-3,7,16,19-tetrazaspiro[5.15]henicosane-8,17,20-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (18R)-18-[(1-benzyltriazol-4-yl)methyl]-3-[(4-methylsulfonylphenyl)methyl]-10,13-dioxa-3,7,16,19-tetrazaspiro[5.15]henicosane-8,17,20-trione?
The IUPAC name of (18R)-18-[(1-benzyltriazol-4-yl)methyl]-3-[(4-methylsulfonylphenyl)methyl]-10,13-dioxa-3,7,16,19-tetrazaspiro[5.15]henicosane-8,17,20-trione (CID 154804747) is (18R)-18-[(1-benzyltriazol-4-yl)methyl]-3-[(4-methylsulfonylphenyl)methyl]-10,13-dioxa-3,7,16,19-tetrazaspiro[5.15]henicosane-8,17,20-trione.
What is the SMILES notation for (18R)-18-[(1-benzyltriazol-4-yl)methyl]-3-[(4-methylsulfonylphenyl)methyl]-10,13-dioxa-3,7,16,19-tetrazaspiro[5.15]henicosane-8,17,20-trione?
The canonical SMILES for (18R)-18-[(1-benzyltriazol-4-yl)methyl]-3-[(4-methylsulfonylphenyl)methyl]-10,13-dioxa-3,7,16,19-tetrazaspiro[5.15]henicosane-8,17,20-trione is CS(=O)(=O)c1ccc(CN2CCC3(CC2)CC(=O)N[C@H](Cc2cn(Cc4ccccc4)nn2)C(=O)NCCOCCOCC(=O)N3)cc1.
What is the InChIKey of (18R)-18-[(1-benzyltriazol-4-yl)methyl]-3-[(4-methylsulfonylphenyl)methyl]-10,13-dioxa-3,7,16,19-tetrazaspiro[5.15]henicosane-8,17,20-trione?
The InChIKey is QGEQJHYDOGLGGH-GDLZYMKVSA-N. The full InChI is InChI=1S/C33H43N7O7S/c1-48(44,45)28-9-7-26(8-10-28)21-39-14-11-33(12-15-39)20-30(41)35-29(32(43)34-13-16-46-17-18-47-24-31(42)36-33)19-27-23-40(38-37-27)22-25-5-3-2-4-6-25/h2-10,23,29H,11-22,24H2,1H3,(H,34,43)(H,35,41)(H,36,42)/t29-/m1/s1.
What are the key properties of (18R)-18-[(1-benzyltriazol-4-yl)methyl]-3-[(4-methylsulfonylphenyl)methyl]-10,13-dioxa-3,7,16,19-tetrazaspiro[5.15]henicosane-8,17,20-trione?
(18R)-18-[(1-benzyltriazol-4-yl)methyl]-3-[(4-methylsulfonylphenyl)methyl]-10,13-dioxa-3,7,16,19-tetrazaspiro[5.15]henicosane-8,17,20-trione has a molecular weight of 681.82 g/mol, XLogP of 0.46, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (18R)-18-[(1-benzyltriazol-4-yl)methyl]-3-[(4-methylsulfonylphenyl)methyl]-10,13-dioxa-3,7,16,19-tetrazaspiro[5.15]henicosane-8,17,20-trione is sourced from PubChem (CID 154804747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).