naphthalen-1-yl (2R)-6-(diaminomethylideneamino)-2-[4-[1-[2-[4-[[(2R)-6-(diaminomethylideneamino)-1-naphthalen-1-yloxy-1-oxohexan-2-yl]amino]-4-oxobutoxy]naphthalen-1-yl]naphthalen-2-yl]oxybutanoylamino]hexanoate

C62H66N8O8 — CID 59860600

IUPACnaphthalen-1-yl (2R)-6-(diaminomethylideneamino)-2-[4-[1-[2-[4-[[(2R)-6-(diaminomethylideneamino)-1-naphthalen-1-yloxy-1-oxohexan-2-yl]amino]-4-oxobutoxy]naphthalen-1-yl]naphthalen-2-yl]oxybutanoylamino]hexanoate
SMILESNC(N)=NCCCC[C@@H](NC(=O)CCCOc1ccc2ccccc2c1-c1c(OCCCC(=O)N[C@H](CCCCN=C(N)N)C(=O)Oc2cccc3ccccc23)ccc2ccccc12)C(=O)Oc1cccc2ccccc12
InChIInChI=1S/C62H66N8O8/c63-61(64)67-37-11-9-27-49(59(73)77-51-29-13-21-41-17-1-5-23-45(41)51)69-55(71)31-15-39-75-53-35-33-43-19-3-7-25-47(43)57(53)58-48-26-8-4-20-44(48)34-36-54(58)76-40-16-32-56(72)70-50(28-10-12-38-68-62(65)66)60(74)78-52-30-14-22-42-18-2-6-24-46(42)52/h1-8,13-14,17-26,29-30,33-36,49-50H,9-12,15-16,27-28,31-32,37-40H2,(H,69,71)(H,70,72)(H4,63,64,67)(H4,65,66,68)/t49-,50-/m1/s1
InChIKeyKEGNKBPKPQGTOD-CDKYPKJRSA-N
MW1051.26 g/mol
LogP9.35
Rot. Bonds27

About naphthalen-1-yl (2R)-6-(diaminomethylideneamino)-2-[4-[1-[2-[4-[[(2R)-6-(diaminomethylideneamino)-1-naphthalen-1-yloxy-1-oxohexan-2-yl]amino]-4-oxobutoxy]naphthalen-1-yl]naphthalen-2-yl]oxybutanoylamino]hexanoate

naphthalen-1-yl (2R)-6-(diaminomethylideneamino)-2-[4-[1-[2-[4-[[(2R)-6-(diaminomethylideneamino)-1-naphthalen-1-yloxy-1-oxohexan-2-yl]amino]-4-oxobutoxy]naphthalen-1-yl]naphthalen-2-yl]oxybutanoylamino]hexanoate (PubChem CID 59860600) has the molecular formula C62H66N8O8 and a molecular weight of 1051.26 g/mol. Its IUPAC name is naphthalen-1-yl (2R)-6-(diaminomethylideneamino)-2-[4-[1-[2-[4-[[(2R)-6-(diaminomethylideneamino)-1-naphthalen-1-yloxy-1-oxohexan-2-yl]amino]-4-oxobutoxy]naphthalen-1-yl]naphthalen-2-yl]oxybutanoylamino]hexanoate.

Molecular Properties

Compound Namenaphthalen-1-yl (2R)-6-(diaminomethylideneamino)-2-[4-[1-[2-[4-[[(2R)-6-(diaminomethylideneamino)-1-naphthalen-1-yloxy-1-oxohexan-2-yl]amino]-4-oxobutoxy]naphthalen-1-yl]naphthalen-2-yl]oxybutanoylamino]hexanoate
PubChem CID59860600
Molecular FormulaC62H66N8O8
Molecular Weight1051.26 g/mol
Exact Mass1050.50
IUPAC Namenaphthalen-1-yl (2R)-6-(diaminomethylideneamino)-2-[4-[1-[2-[4-[[(2R)-6-(diaminomethylideneamino)-1-naphthalen-1-yloxy-1-oxohexan-2-yl]amino]-4-oxobutoxy]naphthalen-1-yl]naphthalen-2-yl]oxybutanoylamino]hexanoate
SMILESNC(N)=NCCCC[C@@H](NC(=O)CCCOc1ccc2ccccc2c1-c1c(OCCCC(=O)N[C@H](CCCCN=C(N)N)C(=O)Oc2cccc3ccccc23)ccc2ccccc12)C(=O)Oc1cccc2ccccc12
InChIInChI=1S/C62H66N8O8/c63-61(64)67-37-11-9-27-49(59(73)77-51-29-13-21-41-17-1-5-23-45(41)51)69-55(71)31-15-39-75-53-35-33-43-19-3-7-25-47(43)57(53)58-48-26-8-4-20-44(48)34-36-54(58)76-40-16-32-56(72)70-50(28-10-12-38-68-62(65)66)60(74)78-52-30-14-22-42-18-2-6-24-46(42)52/h1-8,13-14,17-26,29-30,33-36,49-50H,9-12,15-16,27-28,31-32,37-40H2,(H,69,71)(H,70,72)(H4,63,64,67)(H4,65,66,68)/t49-,50-/m1/s1
InChIKeyKEGNKBPKPQGTOD-CDKYPKJRSA-N
XLogP9.35
TPSA258.06 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds27
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001051.26
LogP ≤ 59.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze naphthalen-1-yl (2R)-6-(diaminomethylideneamino)-2-[4-[1-[2-[4-[[(2R)-6-(diaminomethylideneamino)-1-naphthalen-1-yloxy-1-oxohexan-2-yl]amino]-4-oxobutoxy]naphthalen-1-yl]naphthalen-2-yl]oxybutanoylamino]hexanoate with MolForge

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Related Compounds

naphthalen-1-yl (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoate
CID 70542343
2-(3-naphthalen-1-yloxypropyl)guanidine
CID 95456191
benzyl (2R)-2-[4-[1-[2-[4-[[(2R)-5-[[amino-(dimethylphosphanylamino)methylidene]amino]-1-oxo-1-phenylmethoxypentan-2-yl]amino]-4-oxobutoxy]naphthalen-1-yl]naphthalen-2-yl]oxybutanoylamino]-5-[(1-amino-2-dimethylphosphanylethylidene)amino]pentanoate
CID 58560231
2-(8-naphthalen-1-yloxyoctyl)guanidine
CID 70387704
naphthalen-1-yl (2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoate;hydrochloride
CID 70524230
(2R)-2-[4-[1-[2-[4-[[(1R)-1-carboxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-4-oxobutoxy]naphthalen-1-yl]naphthalen-2-yl]oxybutanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 54771145
methyl (2R)-2-[[(2R)-6-amino-2-[4-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxybutanoylamino]hexanoyl]amino]pent-4-enoate
CID 44573974
naphthalen-1-yl (2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoate;hydrochloride
CID 70523890
benzyl (2S)-2-[[(2R)-2-[[(2R)-6-amino-2-[[2-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pent-4-enoate
CID 46885119
naphthalen-1-yl 2-[2-[(2-benzamido-4-methylpentanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoate
CID 13055268
methyl (2S)-2-[[(2R)-6-[[amino-(methylideneamino)methylidene]amino]-2-[[2-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]hexanoyl]amino]pent-4-enoate
CID 89386322
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 naphthalen-1-yl (2R)-6-(diaminomethylideneamino)-2-[4-[1-[2-[4-[[(2R)-6-(diaminomethylideneamino)-1-naphthalen-1-yloxy-1-oxohexan-2-yl]amino]-4-oxobutoxy]naphthalen-1-yl]naphthalen-2-yl]oxybutanoylamino]hexanoate?
The IUPAC name of naphthalen-1-yl (2R)-6-(diaminomethylideneamino)-2-[4-[1-[2-[4-[[(2R)-6-(diaminomethylideneamino)-1-naphthalen-1-yloxy-1-oxohexan-2-yl]amino]-4-oxobutoxy]naphthalen-1-yl]naphthalen-2-yl]oxybutanoylamino]hexanoate (CID 59860600) is naphthalen-1-yl (2R)-6-(diaminomethylideneamino)-2-[4-[1-[2-[4-[[(2R)-6-(diaminomethylideneamino)-1-naphthalen-1-yloxy-1-oxohexan-2-yl]amino]-4-oxobutoxy]naphthalen-1-yl]naphthalen-2-yl]oxybutanoylamino]hexanoate.
What is the SMILES notation for naphthalen-1-yl (2R)-6-(diaminomethylideneamino)-2-[4-[1-[2-[4-[[(2R)-6-(diaminomethylideneamino)-1-naphthalen-1-yloxy-1-oxohexan-2-yl]amino]-4-oxobutoxy]naphthalen-1-yl]naphthalen-2-yl]oxybutanoylamino]hexanoate?
The canonical SMILES for naphthalen-1-yl (2R)-6-(diaminomethylideneamino)-2-[4-[1-[2-[4-[[(2R)-6-(diaminomethylideneamino)-1-naphthalen-1-yloxy-1-oxohexan-2-yl]amino]-4-oxobutoxy]naphthalen-1-yl]naphthalen-2-yl]oxybutanoylamino]hexanoate is NC(N)=NCCCC[C@@H](NC(=O)CCCOc1ccc2ccccc2c1-c1c(OCCCC(=O)N[C@H](CCCCN=C(N)N)C(=O)Oc2cccc3ccccc23)ccc2ccccc12)C(=O)Oc1cccc2ccccc12.
What is the InChIKey of naphthalen-1-yl (2R)-6-(diaminomethylideneamino)-2-[4-[1-[2-[4-[[(2R)-6-(diaminomethylideneamino)-1-naphthalen-1-yloxy-1-oxohexan-2-yl]amino]-4-oxobutoxy]naphthalen-1-yl]naphthalen-2-yl]oxybutanoylamino]hexanoate?
The InChIKey is KEGNKBPKPQGTOD-CDKYPKJRSA-N. The full InChI is InChI=1S/C62H66N8O8/c63-61(64)67-37-11-9-27-49(59(73)77-51-29-13-21-41-17-1-5-23-45(41)51)69-55(71)31-15-39-75-53-35-33-43-19-3-7-25-47(43)57(53)58-48-26-8-4-20-44(48)34-36-54(58)76-40-16-32-56(72)70-50(28-10-12-38-68-62(65)66)60(74)78-52-30-14-22-42-18-2-6-24-46(42)52/h1-8,13-14,17-26,29-30,33-36,49-50H,9-12,15-16,27-28,31-32,37-40H2,(H,69,71)(H,70,72)(H4,63,64,67)(H4,65,66,68)/t49-,50-/m1/s1.
What are the key properties of naphthalen-1-yl (2R)-6-(diaminomethylideneamino)-2-[4-[1-[2-[4-[[(2R)-6-(diaminomethylideneamino)-1-naphthalen-1-yloxy-1-oxohexan-2-yl]amino]-4-oxobutoxy]naphthalen-1-yl]naphthalen-2-yl]oxybutanoylamino]hexanoate?
naphthalen-1-yl (2R)-6-(diaminomethylideneamino)-2-[4-[1-[2-[4-[[(2R)-6-(diaminomethylideneamino)-1-naphthalen-1-yloxy-1-oxohexan-2-yl]amino]-4-oxobutoxy]naphthalen-1-yl]naphthalen-2-yl]oxybutanoylamino]hexanoate has a molecular weight of 1051.26 g/mol, XLogP of 9.35, 27 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-yl (2R)-6-(diaminomethylideneamino)-2-[4-[1-[2-[4-[[(2R)-6-(diaminomethylideneamino)-1-naphthalen-1-yloxy-1-oxohexan-2-yl]amino]-4-oxobutoxy]naphthalen-1-yl]naphthalen-2-yl]oxybutanoylamino]hexanoate is sourced from PubChem (CID 59860600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).