(2R)-N-(cyclohexylmethyl)-5-(diaminomethylideneamino)-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]pentanamide;hydrochloride

C33H48ClN7O3 — CID 155537525

IUPAC(2R)-N-(cyclohexylmethyl)-5-(diaminomethylideneamino)-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]pentanamide;hydrochloride
SMILESCC(C)CCOc1ccccc1-c1ccccc1OCc1cn([C@H](CCCN=C(N)N)C(=O)NCC2CCCCC2)nn1.Cl
InChIInChI=1S/C33H47N7O3.ClH/c1-24(2)18-20-42-30-16-8-6-13-27(30)28-14-7-9-17-31(28)43-23-26-22-40(39-38-26)29(15-10-19-36-33(34)35)32(41)37-21-25-11-4-3-5-12-25;/h6-9,13-14,16-17,22,24-25,29H,3-5,10-12,15,18-21,23H2,1-2H3,(H,37,41)(H4,34,35,36);1H/t29-;/m1./s1
InChIKeySJASTFYGODHNPB-XXIQNXCHSA-N
MW626.25 g/mol
LogP5.66
Rot. Bonds16

About (2R)-N-(cyclohexylmethyl)-5-(diaminomethylideneamino)-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]pentanamide;hydrochloride

(2R)-N-(cyclohexylmethyl)-5-(diaminomethylideneamino)-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]pentanamide;hydrochloride (PubChem CID 155537525) has the molecular formula C33H48ClN7O3 and a molecular weight of 626.25 g/mol. Its IUPAC name is (2R)-N-(cyclohexylmethyl)-5-(diaminomethylideneamino)-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]pentanamide;hydrochloride.

Molecular Properties

Compound Name(2R)-N-(cyclohexylmethyl)-5-(diaminomethylideneamino)-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]pentanamide;hydrochloride
PubChem CID155537525
Molecular FormulaC33H48ClN7O3
Molecular Weight626.25 g/mol
Exact Mass625.35
IUPAC Name(2R)-N-(cyclohexylmethyl)-5-(diaminomethylideneamino)-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]pentanamide;hydrochloride
SMILESCC(C)CCOc1ccccc1-c1ccccc1OCc1cn([C@H](CCCN=C(N)N)C(=O)NCC2CCCCC2)nn1.Cl
InChIInChI=1S/C33H47N7O3.ClH/c1-24(2)18-20-42-30-16-8-6-13-27(30)28-14-7-9-17-31(28)43-23-26-22-40(39-38-26)29(15-10-19-36-33(34)35)32(41)37-21-25-11-4-3-5-12-25;/h6-9,13-14,16-17,22,24-25,29H,3-5,10-12,15,18-21,23H2,1-2H3,(H,37,41)(H4,34,35,36);1H/t29-;/m1./s1
InChIKeySJASTFYGODHNPB-XXIQNXCHSA-N
XLogP5.66
TPSA142.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.25
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-(cyclohexylmethyl)-5-(diaminomethylideneamino)-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]pentanamide;hydrochloride?
The IUPAC name of (2R)-N-(cyclohexylmethyl)-5-(diaminomethylideneamino)-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]pentanamide;hydrochloride (CID 155537525) is (2R)-N-(cyclohexylmethyl)-5-(diaminomethylideneamino)-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]pentanamide;hydrochloride.
What is the SMILES notation for (2R)-N-(cyclohexylmethyl)-5-(diaminomethylideneamino)-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]pentanamide;hydrochloride?
The canonical SMILES for (2R)-N-(cyclohexylmethyl)-5-(diaminomethylideneamino)-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]pentanamide;hydrochloride is CC(C)CCOc1ccccc1-c1ccccc1OCc1cn([C@H](CCCN=C(N)N)C(=O)NCC2CCCCC2)nn1.Cl.
What is the InChIKey of (2R)-N-(cyclohexylmethyl)-5-(diaminomethylideneamino)-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]pentanamide;hydrochloride?
The InChIKey is SJASTFYGODHNPB-XXIQNXCHSA-N. The full InChI is InChI=1S/C33H47N7O3.ClH/c1-24(2)18-20-42-30-16-8-6-13-27(30)28-14-7-9-17-31(28)43-23-26-22-40(39-38-26)29(15-10-19-36-33(34)35)32(41)37-21-25-11-4-3-5-12-25;/h6-9,13-14,16-17,22,24-25,29H,3-5,10-12,15,18-21,23H2,1-2H3,(H,37,41)(H4,34,35,36);1H/t29-;/m1./s1.
What are the key properties of (2R)-N-(cyclohexylmethyl)-5-(diaminomethylideneamino)-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]pentanamide;hydrochloride?
(2R)-N-(cyclohexylmethyl)-5-(diaminomethylideneamino)-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]pentanamide;hydrochloride has a molecular weight of 626.25 g/mol, XLogP of 5.66, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(cyclohexylmethyl)-5-(diaminomethylideneamino)-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]pentanamide;hydrochloride is sourced from PubChem (CID 155537525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).