(2R)-N-[(2R)-6-amino-1-[4-[[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxymethyl]triazol-1-yl]hexan-2-yl]-5-(diaminomethylideneamino)-2-(3-phenylpropanoylamino)pentanamide;dihydrochloride

C49H63Cl2N9O4 — CID 155510698

IUPAC(2R)-N-[(2R)-6-amino-1-[4-[[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxymethyl]triazol-1-yl]hexan-2-yl]-5-(diaminomethylideneamino)-2-(3-phenylpropanoylamino)pentanamide;dihydrochloride
SMILESCC(C)CCOc1ccc2ccccc2c1-c1c(OCc2cn(C[C@@H](CCCCN)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)CCc3ccccc3)nn2)ccc2ccccc12.Cl.Cl
InChIInChI=1S/C49H61N9O4.2ClH/c1-34(2)27-30-61-43-24-22-36-15-6-8-18-40(36)46(43)47-41-19-9-7-16-37(41)23-25-44(47)62-33-39-32-58(57-56-39)31-38(17-10-11-28-50)54-48(60)42(20-12-29-53-49(51)52)55-45(59)26-21-35-13-4-3-5-14-35;;/h3-9,13-16,18-19,22-25,32,34,38,42H,10-12,17,20-21,26-31,33,50H2,1-2H3,(H,54,60)(H,55,59)(H4,51,52,53);2*1H/t38-,42-;;/m1../s1
InChIKeyRZZAYICVWHKTLL-XQSDOQQTSA-N
MW913.01 g/mol
LogP7.88
Rot. Bonds24

About (2R)-N-[(2R)-6-amino-1-[4-[[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxymethyl]triazol-1-yl]hexan-2-yl]-5-(diaminomethylideneamino)-2-(3-phenylpropanoylamino)pentanamide;dihydrochloride

(2R)-N-[(2R)-6-amino-1-[4-[[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxymethyl]triazol-1-yl]hexan-2-yl]-5-(diaminomethylideneamino)-2-(3-phenylpropanoylamino)pentanamide;dihydrochloride (PubChem CID 155510698) has the molecular formula C49H63Cl2N9O4 and a molecular weight of 913.01 g/mol. Its IUPAC name is (2R)-N-[(2R)-6-amino-1-[4-[[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxymethyl]triazol-1-yl]hexan-2-yl]-5-(diaminomethylideneamino)-2-(3-phenylpropanoylamino)pentanamide;dihydrochloride.

Molecular Properties

Compound Name(2R)-N-[(2R)-6-amino-1-[4-[[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxymethyl]triazol-1-yl]hexan-2-yl]-5-(diaminomethylideneamino)-2-(3-phenylpropanoylamino)pentanamide;dihydrochloride
PubChem CID155510698
Molecular FormulaC49H63Cl2N9O4
Molecular Weight913.01 g/mol
Exact Mass911.44
IUPAC Name(2R)-N-[(2R)-6-amino-1-[4-[[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxymethyl]triazol-1-yl]hexan-2-yl]-5-(diaminomethylideneamino)-2-(3-phenylpropanoylamino)pentanamide;dihydrochloride
SMILESCC(C)CCOc1ccc2ccccc2c1-c1c(OCc2cn(C[C@@H](CCCCN)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)CCc3ccccc3)nn2)ccc2ccccc12.Cl.Cl
InChIInChI=1S/C49H61N9O4.2ClH/c1-34(2)27-30-61-43-24-22-36-15-6-8-18-40(36)46(43)47-41-19-9-7-16-37(41)23-25-44(47)62-33-39-32-58(57-56-39)31-38(17-10-11-28-50)54-48(60)42(20-12-29-53-49(51)52)55-45(59)26-21-35-13-4-3-5-14-35;;/h3-9,13-16,18-19,22-25,32,34,38,42H,10-12,17,20-21,26-31,33,50H2,1-2H3,(H,54,60)(H,55,59)(H4,51,52,53);2*1H/t38-,42-;;/m1../s1
InChIKeyRZZAYICVWHKTLL-XQSDOQQTSA-N
XLogP7.88
TPSA197.79 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500913.01
LogP ≤ 57.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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-[(2R)-6-amino-1-[4-[[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxymethyl]triazol-1-yl]hexan-2-yl]-5-(diaminomethylideneamino)-2-(3-phenylpropanoylamino)pentanamide;dihydrochloride?
The IUPAC name of (2R)-N-[(2R)-6-amino-1-[4-[[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxymethyl]triazol-1-yl]hexan-2-yl]-5-(diaminomethylideneamino)-2-(3-phenylpropanoylamino)pentanamide;dihydrochloride (CID 155510698) is (2R)-N-[(2R)-6-amino-1-[4-[[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxymethyl]triazol-1-yl]hexan-2-yl]-5-(diaminomethylideneamino)-2-(3-phenylpropanoylamino)pentanamide;dihydrochloride.
What is the SMILES notation for (2R)-N-[(2R)-6-amino-1-[4-[[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxymethyl]triazol-1-yl]hexan-2-yl]-5-(diaminomethylideneamino)-2-(3-phenylpropanoylamino)pentanamide;dihydrochloride?
The canonical SMILES for (2R)-N-[(2R)-6-amino-1-[4-[[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxymethyl]triazol-1-yl]hexan-2-yl]-5-(diaminomethylideneamino)-2-(3-phenylpropanoylamino)pentanamide;dihydrochloride is CC(C)CCOc1ccc2ccccc2c1-c1c(OCc2cn(C[C@@H](CCCCN)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)CCc3ccccc3)nn2)ccc2ccccc12.Cl.Cl.
What is the InChIKey of (2R)-N-[(2R)-6-amino-1-[4-[[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxymethyl]triazol-1-yl]hexan-2-yl]-5-(diaminomethylideneamino)-2-(3-phenylpropanoylamino)pentanamide;dihydrochloride?
The InChIKey is RZZAYICVWHKTLL-XQSDOQQTSA-N. The full InChI is InChI=1S/C49H61N9O4.2ClH/c1-34(2)27-30-61-43-24-22-36-15-6-8-18-40(36)46(43)47-41-19-9-7-16-37(41)23-25-44(47)62-33-39-32-58(57-56-39)31-38(17-10-11-28-50)54-48(60)42(20-12-29-53-49(51)52)55-45(59)26-21-35-13-4-3-5-14-35;;/h3-9,13-16,18-19,22-25,32,34,38,42H,10-12,17,20-21,26-31,33,50H2,1-2H3,(H,54,60)(H,55,59)(H4,51,52,53);2*1H/t38-,42-;;/m1../s1.
What are the key properties of (2R)-N-[(2R)-6-amino-1-[4-[[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxymethyl]triazol-1-yl]hexan-2-yl]-5-(diaminomethylideneamino)-2-(3-phenylpropanoylamino)pentanamide;dihydrochloride?
(2R)-N-[(2R)-6-amino-1-[4-[[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxymethyl]triazol-1-yl]hexan-2-yl]-5-(diaminomethylideneamino)-2-(3-phenylpropanoylamino)pentanamide;dihydrochloride has a molecular weight of 913.01 g/mol, XLogP of 7.88, 24 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2R)-6-amino-1-[4-[[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxymethyl]triazol-1-yl]hexan-2-yl]-5-(diaminomethylideneamino)-2-(3-phenylpropanoylamino)pentanamide;dihydrochloride is sourced from PubChem (CID 155510698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).