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

C29H40ClN7O3 — CID 155530282

IUPAC(2R)-N-cyclopropyl-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)NC2CC2)nn1.Cl
InChIInChI=1S/C29H39N7O3.ClH/c1-20(2)15-17-38-26-11-5-3-8-23(26)24-9-4-6-12-27(24)39-19-22-18-36(35-34-22)25(10-7-16-32-29(30)31)28(37)33-21-13-14-21;/h3-6,8-9,11-12,18,20-21,25H,7,10,13-17,19H2,1-2H3,(H,33,37)(H4,30,31,32);1H/t25-;/m1./s1
InChIKeyISINDOFVFRGUHF-VQIWEWKSSA-N
MW570.14 g/mol
LogP4.24
Rot. Bonds15

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

(2R)-N-cyclopropyl-5-(diaminomethylideneamino)-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]pentanamide;hydrochloride (PubChem CID 155530282) has the molecular formula C29H40ClN7O3 and a molecular weight of 570.14 g/mol. Its IUPAC name is (2R)-N-cyclopropyl-5-(diaminomethylideneamino)-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]pentanamide;hydrochloride.

Molecular Properties

Compound Name(2R)-N-cyclopropyl-5-(diaminomethylideneamino)-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]pentanamide;hydrochloride
PubChem CID155530282
Molecular FormulaC29H40ClN7O3
Molecular Weight570.14 g/mol
Exact Mass569.29
IUPAC Name(2R)-N-cyclopropyl-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)NC2CC2)nn1.Cl
InChIInChI=1S/C29H39N7O3.ClH/c1-20(2)15-17-38-26-11-5-3-8-23(26)24-9-4-6-12-27(24)39-19-22-18-36(35-34-22)25(10-7-16-32-29(30)31)28(37)33-21-13-14-21;/h3-6,8-9,11-12,18,20-21,25H,7,10,13-17,19H2,1-2H3,(H,33,37)(H4,30,31,32);1H/t25-;/m1./s1
InChIKeyISINDOFVFRGUHF-VQIWEWKSSA-N
XLogP4.24
TPSA142.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.14
LogP ≤ 54.24
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-cyclopropyl-5-(diaminomethylideneamino)-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]pentanamide;hydrochloride?
The IUPAC name of (2R)-N-cyclopropyl-5-(diaminomethylideneamino)-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]pentanamide;hydrochloride (CID 155530282) is (2R)-N-cyclopropyl-5-(diaminomethylideneamino)-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]pentanamide;hydrochloride.
What is the SMILES notation for (2R)-N-cyclopropyl-5-(diaminomethylideneamino)-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]pentanamide;hydrochloride?
The canonical SMILES for (2R)-N-cyclopropyl-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)NC2CC2)nn1.Cl.
What is the InChIKey of (2R)-N-cyclopropyl-5-(diaminomethylideneamino)-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]pentanamide;hydrochloride?
The InChIKey is ISINDOFVFRGUHF-VQIWEWKSSA-N. The full InChI is InChI=1S/C29H39N7O3.ClH/c1-20(2)15-17-38-26-11-5-3-8-23(26)24-9-4-6-12-27(24)39-19-22-18-36(35-34-22)25(10-7-16-32-29(30)31)28(37)33-21-13-14-21;/h3-6,8-9,11-12,18,20-21,25H,7,10,13-17,19H2,1-2H3,(H,33,37)(H4,30,31,32);1H/t25-;/m1./s1.
What are the key properties of (2R)-N-cyclopropyl-5-(diaminomethylideneamino)-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]pentanamide;hydrochloride?
(2R)-N-cyclopropyl-5-(diaminomethylideneamino)-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]pentanamide;hydrochloride has a molecular weight of 570.14 g/mol, XLogP of 4.24, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-cyclopropyl-5-(diaminomethylideneamino)-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]pentanamide;hydrochloride is sourced from PubChem (CID 155530282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).