naphthalen-1-yl 2-[2-[(2-benzamido-4-methylpentanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoate

C32H40N6O5 — CID 13055268

IUPACnaphthalen-1-yl 2-[2-[(2-benzamido-4-methylpentanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoate
SMILESCC(C)CC(NC(=O)c1ccccc1)C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)Oc1cccc2ccccc12
InChIInChI=1S/C32H40N6O5/c1-20(2)19-26(38-29(40)23-12-5-4-6-13-23)30(41)36-21(3)28(39)37-25(16-10-18-35-32(33)34)31(42)43-27-17-9-14-22-11-7-8-15-24(22)27/h4-9,11-15,17,20-21,25-26H,10,16,18-19H2,1-3H3,(H,36,41)(H,37,39)(H,38,40)(H4,33,34,35)
InChIKeyNXQMXPNCCPGOKQ-UHFFFAOYSA-N
MW588.71 g/mol
LogP2.63
Rot. Bonds14

About naphthalen-1-yl 2-[2-[(2-benzamido-4-methylpentanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoate

naphthalen-1-yl 2-[2-[(2-benzamido-4-methylpentanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoate (PubChem CID 13055268) has the molecular formula C32H40N6O5 and a molecular weight of 588.71 g/mol. Its IUPAC name is naphthalen-1-yl 2-[2-[(2-benzamido-4-methylpentanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoate.

Molecular Properties

Compound Namenaphthalen-1-yl 2-[2-[(2-benzamido-4-methylpentanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoate
PubChem CID13055268
Molecular FormulaC32H40N6O5
Molecular Weight588.71 g/mol
Exact Mass588.31
IUPAC Namenaphthalen-1-yl 2-[2-[(2-benzamido-4-methylpentanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoate
SMILESCC(C)CC(NC(=O)c1ccccc1)C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)Oc1cccc2ccccc12
InChIInChI=1S/C32H40N6O5/c1-20(2)19-26(38-29(40)23-12-5-4-6-13-23)30(41)36-21(3)28(39)37-25(16-10-18-35-32(33)34)31(42)43-27-17-9-14-22-11-7-8-15-24(22)27/h4-9,11-15,17,20-21,25-26H,10,16,18-19H2,1-3H3,(H,36,41)(H,37,39)(H,38,40)(H4,33,34,35)
InChIKeyNXQMXPNCCPGOKQ-UHFFFAOYSA-N
XLogP2.63
TPSA178.00 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.71
LogP ≤ 52.63
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 (2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoate;hydrochloride
CID 70523890
naphthalen-1-yl (2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoate;hydrochloride
CID 70524230
(2S)-2-[[(2S)-2-benzamido-5-(diaminomethylideneamino)(113C)pentanoyl]amino]propanoic acid
CID 67030984
methyl (2R)-2-benzamido-5-(diaminomethylideneamino)pentanoate;hydrochloride
CID 133109165
N-[(2S)-2-benzamido-5-(diaminomethylideneamino)pentanoyl]naphthalene-1-carboxamide
CID 67153684
naphthalen-1-yl (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoate
CID 70542343
ethyl (2S)-2-benzamido-5-(diaminomethylideneamino)pentanoate chloride
CID 45108589
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 46883591
N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-(naphthalen-1-ylmethylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-4-fluorobenzamide
CID 11556145
2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 22702652
2-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 18244509
4-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]benzamide
CID 102510844

Frequently Asked Questions

What is the IUPAC name of naphthalen-1-yl 2-[2-[(2-benzamido-4-methylpentanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoate?
The IUPAC name of naphthalen-1-yl 2-[2-[(2-benzamido-4-methylpentanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoate (CID 13055268) is naphthalen-1-yl 2-[2-[(2-benzamido-4-methylpentanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoate.
What is the SMILES notation for naphthalen-1-yl 2-[2-[(2-benzamido-4-methylpentanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoate?
The canonical SMILES for naphthalen-1-yl 2-[2-[(2-benzamido-4-methylpentanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoate is CC(C)CC(NC(=O)c1ccccc1)C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)Oc1cccc2ccccc12.
What is the InChIKey of naphthalen-1-yl 2-[2-[(2-benzamido-4-methylpentanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoate?
The InChIKey is NXQMXPNCCPGOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N6O5/c1-20(2)19-26(38-29(40)23-12-5-4-6-13-23)30(41)36-21(3)28(39)37-25(16-10-18-35-32(33)34)31(42)43-27-17-9-14-22-11-7-8-15-24(22)27/h4-9,11-15,17,20-21,25-26H,10,16,18-19H2,1-3H3,(H,36,41)(H,37,39)(H,38,40)(H4,33,34,35).
What are the key properties of naphthalen-1-yl 2-[2-[(2-benzamido-4-methylpentanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoate?
naphthalen-1-yl 2-[2-[(2-benzamido-4-methylpentanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoate has a molecular weight of 588.71 g/mol, XLogP of 2.63, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-yl 2-[2-[(2-benzamido-4-methylpentanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoate is sourced from PubChem (CID 13055268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).