1-hydroperoxybenzotriazole;N-[2-hydroxy-1-oxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]-7-methyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide

C31H41N7O7S2 — CID 91149969

IUPAC1-hydroperoxybenzotriazole;N-[2-hydroxy-1-oxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]-7-methyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide
SMILESCCCC(NC(=O)C1CC2(CN1C)SCCS2)C(O)C(=O)NCC(=O)N[C@H](C(C)=O)c1ccccc1.OOn1nnc2ccccc21
InChIInChI=1S/C25H36N4O5S2.C6H5N3O2/c1-4-8-18(27-23(33)19-13-25(15-29(19)3)35-11-12-36-25)22(32)24(34)26-14-20(31)28-21(16(2)30)17-9-6-5-7-10-17;10-11-9-6-4-2-1-3-5(6)7-8-9/h5-7,9-10,18-19,21-22,32H,4,8,11-15H2,1-3H3,(H,26,34)(H,27,33)(H,28,31);1-4,10H/t18?,19?,21-,22?;/m1./s1
InChIKeyNYBYXBMPXPFRDC-FRNSJNKTSA-N
MW687.85 g/mol
LogP1.41
Rot. Bonds12

About 1-hydroperoxybenzotriazole;N-[2-hydroxy-1-oxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]-7-methyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide

1-hydroperoxybenzotriazole;N-[2-hydroxy-1-oxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]-7-methyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide (PubChem CID 91149969) has the molecular formula C31H41N7O7S2 and a molecular weight of 687.85 g/mol. Its IUPAC name is 1-hydroperoxybenzotriazole;N-[2-hydroxy-1-oxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]-7-methyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide.

Molecular Properties

Compound Name1-hydroperoxybenzotriazole;N-[2-hydroxy-1-oxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]-7-methyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide
PubChem CID91149969
Molecular FormulaC31H41N7O7S2
Molecular Weight687.85 g/mol
Exact Mass687.25
IUPAC Name1-hydroperoxybenzotriazole;N-[2-hydroxy-1-oxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]-7-methyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide
SMILESCCCC(NC(=O)C1CC2(CN1C)SCCS2)C(O)C(=O)NCC(=O)N[C@H](C(C)=O)c1ccccc1.OOn1nnc2ccccc21
InChIInChI=1S/C25H36N4O5S2.C6H5N3O2/c1-4-8-18(27-23(33)19-13-25(15-29(19)3)35-11-12-36-25)22(32)24(34)26-14-20(31)28-21(16(2)30)17-9-6-5-7-10-17;10-11-9-6-4-2-1-3-5(6)7-8-9/h5-7,9-10,18-19,21-22,32H,4,8,11-15H2,1-3H3,(H,26,34)(H,27,33)(H,28,31);1-4,10H/t18?,19?,21-,22?;/m1./s1
InChIKeyNYBYXBMPXPFRDC-FRNSJNKTSA-N
XLogP1.41
TPSA188.01 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.85
LogP ≤ 51.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 1-hydroperoxybenzotriazole;N-[2-hydroxy-1-oxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]-7-methyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-hydroperoxybenzotriazole;N-[2-hydroxy-1-oxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]-7-methyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide?
The IUPAC name of 1-hydroperoxybenzotriazole;N-[2-hydroxy-1-oxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]-7-methyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide (CID 91149969) is 1-hydroperoxybenzotriazole;N-[2-hydroxy-1-oxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]-7-methyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide.
What is the SMILES notation for 1-hydroperoxybenzotriazole;N-[2-hydroxy-1-oxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]-7-methyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide?
The canonical SMILES for 1-hydroperoxybenzotriazole;N-[2-hydroxy-1-oxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]-7-methyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide is CCCC(NC(=O)C1CC2(CN1C)SCCS2)C(O)C(=O)NCC(=O)N[C@H](C(C)=O)c1ccccc1.OOn1nnc2ccccc21.
What is the InChIKey of 1-hydroperoxybenzotriazole;N-[2-hydroxy-1-oxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]-7-methyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide?
The InChIKey is NYBYXBMPXPFRDC-FRNSJNKTSA-N. The full InChI is InChI=1S/C25H36N4O5S2.C6H5N3O2/c1-4-8-18(27-23(33)19-13-25(15-29(19)3)35-11-12-36-25)22(32)24(34)26-14-20(31)28-21(16(2)30)17-9-6-5-7-10-17;10-11-9-6-4-2-1-3-5(6)7-8-9/h5-7,9-10,18-19,21-22,32H,4,8,11-15H2,1-3H3,(H,26,34)(H,27,33)(H,28,31);1-4,10H/t18?,19?,21-,22?;/m1./s1.
What are the key properties of 1-hydroperoxybenzotriazole;N-[2-hydroxy-1-oxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]-7-methyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide?
1-hydroperoxybenzotriazole;N-[2-hydroxy-1-oxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]-7-methyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide has a molecular weight of 687.85 g/mol, XLogP of 1.41, 12 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroperoxybenzotriazole;N-[2-hydroxy-1-oxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]-7-methyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide is sourced from PubChem (CID 91149969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).