(2R)-6-amino-N-[(2R)-5-(diaminomethylideneamino)-1-[4-(2-phenylethyl)triazol-1-yl]pentan-2-yl]-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]hexanamide

C42H57N11O3 — CID 155523966

IUPAC(2R)-6-amino-N-[(2R)-5-(diaminomethylideneamino)-1-[4-(2-phenylethyl)triazol-1-yl]pentan-2-yl]-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]hexanamide
SMILESCC(C)CCOc1ccccc1-c1ccccc1OCc1cn([C@H](CCCCN)C(=O)N[C@H](CCCN=C(N)N)Cn2cc(CCc3ccccc3)nn2)nn1
InChIInChI=1S/C42H57N11O3/c1-31(2)23-26-55-39-19-8-6-16-36(39)37-17-7-9-20-40(37)56-30-35-29-53(51-49-35)38(18-10-11-24-43)41(54)47-33(15-12-25-46-42(44)45)27-52-28-34(48-50-52)22-21-32-13-4-3-5-14-32/h3-9,13-14,16-17,19-20,28-29,31,33,38H,10-12,15,18,21-27,30,43H2,1-2H3,(H,47,54)(H4,44,45,46)/t33-,38-/m1/s1
InChIKeyCMPBDPDCOCKHRG-VRLMBGIESA-N
MW763.99 g/mol
LogP5.23
Rot. Bonds24

About (2R)-6-amino-N-[(2R)-5-(diaminomethylideneamino)-1-[4-(2-phenylethyl)triazol-1-yl]pentan-2-yl]-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]hexanamide

(2R)-6-amino-N-[(2R)-5-(diaminomethylideneamino)-1-[4-(2-phenylethyl)triazol-1-yl]pentan-2-yl]-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]hexanamide (PubChem CID 155523966) has the molecular formula C42H57N11O3 and a molecular weight of 763.99 g/mol. Its IUPAC name is (2R)-6-amino-N-[(2R)-5-(diaminomethylideneamino)-1-[4-(2-phenylethyl)triazol-1-yl]pentan-2-yl]-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]hexanamide.

Molecular Properties

Compound Name(2R)-6-amino-N-[(2R)-5-(diaminomethylideneamino)-1-[4-(2-phenylethyl)triazol-1-yl]pentan-2-yl]-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]hexanamide
PubChem CID155523966
Molecular FormulaC42H57N11O3
Molecular Weight763.99 g/mol
Exact Mass763.46
IUPAC Name(2R)-6-amino-N-[(2R)-5-(diaminomethylideneamino)-1-[4-(2-phenylethyl)triazol-1-yl]pentan-2-yl]-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]hexanamide
SMILESCC(C)CCOc1ccccc1-c1ccccc1OCc1cn([C@H](CCCCN)C(=O)N[C@H](CCCN=C(N)N)Cn2cc(CCc3ccccc3)nn2)nn1
InChIInChI=1S/C42H57N11O3/c1-31(2)23-26-55-39-19-8-6-16-36(39)37-17-7-9-20-40(37)56-30-35-29-53(51-49-35)38(18-10-11-24-43)41(54)47-33(15-12-25-46-42(44)45)27-52-28-34(48-50-52)22-21-32-13-4-3-5-14-32/h3-9,13-14,16-17,19-20,28-29,31,33,38H,10-12,15,18,21-27,30,43H2,1-2H3,(H,47,54)(H4,44,45,46)/t33-,38-/m1/s1
InChIKeyCMPBDPDCOCKHRG-VRLMBGIESA-N
XLogP5.23
TPSA199.40 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds24
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500763.99
LogP ≤ 55.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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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Related Compounds

(2R)-N-[(2R)-6-amino-1-[4-(2-phenylethyl)triazol-1-yl]hexan-2-yl]-5-(diaminomethylideneamino)-2-[4-[[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxymethyl]triazol-1-yl]pentanamide;dihydrochloride
CID 155568996
(2R)-6-amino-2-(4-cyclohexyltriazol-1-yl)-N-[(2R)-5-(diaminomethylideneamino)-1-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]pentan-2-yl]hexanamide;dihydrochloride
CID 155538321
(2R)-N-[(2R)-6-amino-1-[4-[[3-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]hexan-2-yl]-2-[4-(cyclohexylmethyl)triazol-1-yl]-5-(diaminomethylideneamino)pentanamide
CID 162657179
(2R)-N-[(2R)-6-amino-1-[4-[[2-[3-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]hexan-2-yl]-2-[4-(cyclohexylmethyl)triazol-1-yl]-5-(diaminomethylideneamino)pentanamide;dihydrochloride
CID 162655381
(2R)-5-(diaminomethylideneamino)-N-[(3,5-difluorophenyl)methyl]-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]pentanamide;hydrochloride
CID 155533308
(2R)-N-[(2R)-6-amino-1-[4-[[3-[3-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]hexan-2-yl]-2-[4-(cyclohexylmethyl)triazol-1-yl]-5-(diaminomethylideneamino)pentanamide
CID 162661608
N-[(2R)-6-amino-1-[4-[[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxymethyl]triazol-1-yl]hexan-2-yl]-2-phenylacetamide
CID 155565525
(2R)-N-[(2R)-6-amino-1-[4-[[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxymethyl]triazol-1-yl]hexan-2-yl]-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanamide
CID 155553725
(2R)-N-[(2R)-6-amino-1-[4-[[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxymethyl]triazol-1-yl]hexan-2-yl]-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanamide;dihydrochloride
CID 155553724
N-[(2R)-6-amino-1-[4-[[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxymethyl]triazol-1-yl]hexan-2-yl]benzamide
CID 155539008
N-[(2R)-6-amino-1-[4-[[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxymethyl]triazol-1-yl]hexan-2-yl]naphthalene-2-carboxamide;hydrochloride
CID 155553125
N-[(2R)-5-(diaminomethylideneamino)-1-(4-phenyltriazol-1-yl)pentan-2-yl]-2-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetamide
CID 155517609

Frequently Asked Questions

What is the IUPAC name of (2R)-6-amino-N-[(2R)-5-(diaminomethylideneamino)-1-[4-(2-phenylethyl)triazol-1-yl]pentan-2-yl]-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]hexanamide?
The IUPAC name of (2R)-6-amino-N-[(2R)-5-(diaminomethylideneamino)-1-[4-(2-phenylethyl)triazol-1-yl]pentan-2-yl]-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]hexanamide (CID 155523966) is (2R)-6-amino-N-[(2R)-5-(diaminomethylideneamino)-1-[4-(2-phenylethyl)triazol-1-yl]pentan-2-yl]-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]hexanamide.
What is the SMILES notation for (2R)-6-amino-N-[(2R)-5-(diaminomethylideneamino)-1-[4-(2-phenylethyl)triazol-1-yl]pentan-2-yl]-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]hexanamide?
The canonical SMILES for (2R)-6-amino-N-[(2R)-5-(diaminomethylideneamino)-1-[4-(2-phenylethyl)triazol-1-yl]pentan-2-yl]-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]hexanamide is CC(C)CCOc1ccccc1-c1ccccc1OCc1cn([C@H](CCCCN)C(=O)N[C@H](CCCN=C(N)N)Cn2cc(CCc3ccccc3)nn2)nn1.
What is the InChIKey of (2R)-6-amino-N-[(2R)-5-(diaminomethylideneamino)-1-[4-(2-phenylethyl)triazol-1-yl]pentan-2-yl]-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]hexanamide?
The InChIKey is CMPBDPDCOCKHRG-VRLMBGIESA-N. The full InChI is InChI=1S/C42H57N11O3/c1-31(2)23-26-55-39-19-8-6-16-36(39)37-17-7-9-20-40(37)56-30-35-29-53(51-49-35)38(18-10-11-24-43)41(54)47-33(15-12-25-46-42(44)45)27-52-28-34(48-50-52)22-21-32-13-4-3-5-14-32/h3-9,13-14,16-17,19-20,28-29,31,33,38H,10-12,15,18,21-27,30,43H2,1-2H3,(H,47,54)(H4,44,45,46)/t33-,38-/m1/s1.
What are the key properties of (2R)-6-amino-N-[(2R)-5-(diaminomethylideneamino)-1-[4-(2-phenylethyl)triazol-1-yl]pentan-2-yl]-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]hexanamide?
(2R)-6-amino-N-[(2R)-5-(diaminomethylideneamino)-1-[4-(2-phenylethyl)triazol-1-yl]pentan-2-yl]-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]hexanamide has a molecular weight of 763.99 g/mol, XLogP of 5.23, 24 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-amino-N-[(2R)-5-(diaminomethylideneamino)-1-[4-(2-phenylethyl)triazol-1-yl]pentan-2-yl]-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]hexanamide is sourced from PubChem (CID 155523966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).