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

C32H46ClN7O3 — CID 155527035

IUPAC(2R)-N-cyclohexyl-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)NC2CCCCC2)nn1.Cl
InChIInChI=1S/C32H45N7O3.ClH/c1-23(2)18-20-41-29-16-8-6-13-26(29)27-14-7-9-17-30(27)42-22-25-21-39(38-37-25)28(15-10-19-35-32(33)34)31(40)36-24-11-4-3-5-12-24;/h6-9,13-14,16-17,21,23-24,28H,3-5,10-12,15,18-20,22H2,1-2H3,(H,36,40)(H4,33,34,35);1H/t28-;/m1./s1
InChIKeyRXCYIWZSIUKPPE-LNLSOMNWSA-N
MW612.22 g/mol
LogP5.41
Rot. Bonds15

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

(2R)-N-cyclohexyl-5-(diaminomethylideneamino)-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]pentanamide;hydrochloride (PubChem CID 155527035) has the molecular formula C32H46ClN7O3 and a molecular weight of 612.22 g/mol. Its IUPAC name is (2R)-N-cyclohexyl-5-(diaminomethylideneamino)-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]pentanamide;hydrochloride.

Molecular Properties

Compound Name(2R)-N-cyclohexyl-5-(diaminomethylideneamino)-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]pentanamide;hydrochloride
PubChem CID155527035
Molecular FormulaC32H46ClN7O3
Molecular Weight612.22 g/mol
Exact Mass611.34
IUPAC Name(2R)-N-cyclohexyl-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)NC2CCCCC2)nn1.Cl
InChIInChI=1S/C32H45N7O3.ClH/c1-23(2)18-20-41-29-16-8-6-13-26(29)27-14-7-9-17-30(27)42-22-25-21-39(38-37-25)28(15-10-19-35-32(33)34)31(40)36-24-11-4-3-5-12-24;/h6-9,13-14,16-17,21,23-24,28H,3-5,10-12,15,18-20,22H2,1-2H3,(H,36,40)(H4,33,34,35);1H/t28-;/m1./s1
InChIKeyRXCYIWZSIUKPPE-LNLSOMNWSA-N
XLogP5.41
TPSA142.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.22
LogP ≤ 55.41
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-cyclohexyl-5-(diaminomethylideneamino)-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]pentanamide;hydrochloride?
The IUPAC name of (2R)-N-cyclohexyl-5-(diaminomethylideneamino)-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]pentanamide;hydrochloride (CID 155527035) is (2R)-N-cyclohexyl-5-(diaminomethylideneamino)-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]pentanamide;hydrochloride.
What is the SMILES notation for (2R)-N-cyclohexyl-5-(diaminomethylideneamino)-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]pentanamide;hydrochloride?
The canonical SMILES for (2R)-N-cyclohexyl-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)NC2CCCCC2)nn1.Cl.
What is the InChIKey of (2R)-N-cyclohexyl-5-(diaminomethylideneamino)-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]pentanamide;hydrochloride?
The InChIKey is RXCYIWZSIUKPPE-LNLSOMNWSA-N. The full InChI is InChI=1S/C32H45N7O3.ClH/c1-23(2)18-20-41-29-16-8-6-13-26(29)27-14-7-9-17-30(27)42-22-25-21-39(38-37-25)28(15-10-19-35-32(33)34)31(40)36-24-11-4-3-5-12-24;/h6-9,13-14,16-17,21,23-24,28H,3-5,10-12,15,18-20,22H2,1-2H3,(H,36,40)(H4,33,34,35);1H/t28-;/m1./s1.
What are the key properties of (2R)-N-cyclohexyl-5-(diaminomethylideneamino)-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]pentanamide;hydrochloride?
(2R)-N-cyclohexyl-5-(diaminomethylideneamino)-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]pentanamide;hydrochloride has a molecular weight of 612.22 g/mol, XLogP of 5.41, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-cyclohexyl-5-(diaminomethylideneamino)-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]pentanamide;hydrochloride is sourced from PubChem (CID 155527035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).