naphthalen-1-yl (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoate

C20H26N6O4 — CID 70542343

IUPACnaphthalen-1-yl (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoate
SMILESNCC(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)Oc1cccc2ccccc12
InChIInChI=1S/C20H26N6O4/c21-11-17(27)25-12-18(28)26-15(8-4-10-24-20(22)23)19(29)30-16-9-3-6-13-5-1-2-7-14(13)16/h1-3,5-7,9,15H,4,8,10-12,21H2,(H,25,27)(H,26,28)(H4,22,23,24)/t15-/m0/s1
InChIKeyKEDVUFLIWBMRAF-HNNXBMFYSA-N
MW414.47 g/mol
LogP-0.64
Rot. Bonds10

About naphthalen-1-yl (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoate

naphthalen-1-yl (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoate (PubChem CID 70542343) has the molecular formula C20H26N6O4 and a molecular weight of 414.47 g/mol. Its IUPAC name is naphthalen-1-yl (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoate.

Molecular Properties

Compound Namenaphthalen-1-yl (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoate
PubChem CID70542343
Molecular FormulaC20H26N6O4
Molecular Weight414.47 g/mol
Exact Mass414.20
IUPAC Namenaphthalen-1-yl (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoate
SMILESNCC(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)Oc1cccc2ccccc12
InChIInChI=1S/C20H26N6O4/c21-11-17(27)25-12-18(28)26-15(8-4-10-24-20(22)23)19(29)30-16-9-3-6-13-5-1-2-7-14(13)16/h1-3,5-7,9,15H,4,8,10-12,21H2,(H,25,27)(H,26,28)(H4,22,23,24)/t15-/m0/s1
InChIKeyKEDVUFLIWBMRAF-HNNXBMFYSA-N
XLogP-0.64
TPSA174.92 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 5-0.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

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
2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-(diaminomethylideneamino)-N-phenylpentanamide
CID 78480776
naphthalen-1-yl (2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoate;hydrochloride
CID 70524230
(2S)-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 175721919
naphthalen-1-yl (2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoate;hydrochloride
CID 70523890
naphthalen-1-yl 2-[2-[(2-benzamido-4-methylpentanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoate
CID 13055268
(2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 175724367
N-[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]-4-methoxynaphthalene-2-carboxamide;dihydrochloride
CID 72943131
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)pentanamide
CID 53363625
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)pentanamide
CID 53361221
(2S)-5-(diaminomethylideneamino)-2-[[2-(3-phenylpropanoylamino)acetyl]amino]pentanoic acid
CID 18658347
2-acetamido-N-[2-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]acetamide
CID 166895104

Frequently Asked Questions

What is the IUPAC name of naphthalen-1-yl (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoate?
The IUPAC name of naphthalen-1-yl (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoate (CID 70542343) is naphthalen-1-yl (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoate.
What is the SMILES notation for naphthalen-1-yl (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoate?
The canonical SMILES for naphthalen-1-yl (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoate is NCC(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)Oc1cccc2ccccc12.
What is the InChIKey of naphthalen-1-yl (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoate?
The InChIKey is KEDVUFLIWBMRAF-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H26N6O4/c21-11-17(27)25-12-18(28)26-15(8-4-10-24-20(22)23)19(29)30-16-9-3-6-13-5-1-2-7-14(13)16/h1-3,5-7,9,15H,4,8,10-12,21H2,(H,25,27)(H,26,28)(H4,22,23,24)/t15-/m0/s1.
What are the key properties of naphthalen-1-yl (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoate?
naphthalen-1-yl (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoate has a molecular weight of 414.47 g/mol, XLogP of -0.64, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-yl (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoate is sourced from PubChem (CID 70542343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).