methyl (2S)-6-amino-2-[[2-[2-(naphthalene-2-carbonylamino)phenyl]-2-oxoacetyl]amino]hexanoate;hydrochloride

C26H28ClN3O5 — CID 142340159

IUPACmethyl (2S)-6-amino-2-[[2-[2-(naphthalene-2-carbonylamino)phenyl]-2-oxoacetyl]amino]hexanoate;hydrochloride
SMILESCOC(=O)[C@H](CCCCN)NC(=O)C(=O)c1ccccc1NC(=O)c1ccc2ccccc2c1.Cl
InChIInChI=1S/C26H27N3O5.ClH/c1-34-26(33)22(12-6-7-15-27)29-25(32)23(30)20-10-4-5-11-21(20)28-24(31)19-14-13-17-8-2-3-9-18(17)16-19;/h2-5,8-11,13-14,16,22H,6-7,12,15,27H2,1H3,(H,28,31)(H,29,32);1H/t22-;/m0./s1
InChIKeyNVLZCBNXGPYABK-FTBISJDPSA-N
MW497.98 g/mol
LogP3.48
Rot. Bonds10

About methyl (2S)-6-amino-2-[[2-[2-(naphthalene-2-carbonylamino)phenyl]-2-oxoacetyl]amino]hexanoate;hydrochloride

methyl (2S)-6-amino-2-[[2-[2-(naphthalene-2-carbonylamino)phenyl]-2-oxoacetyl]amino]hexanoate;hydrochloride (PubChem CID 142340159) has the molecular formula C26H28ClN3O5 and a molecular weight of 497.98 g/mol. Its IUPAC name is methyl (2S)-6-amino-2-[[2-[2-(naphthalene-2-carbonylamino)phenyl]-2-oxoacetyl]amino]hexanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (2S)-6-amino-2-[[2-[2-(naphthalene-2-carbonylamino)phenyl]-2-oxoacetyl]amino]hexanoate;hydrochloride
PubChem CID142340159
Molecular FormulaC26H28ClN3O5
Molecular Weight497.98 g/mol
Exact Mass497.17
IUPAC Namemethyl (2S)-6-amino-2-[[2-[2-(naphthalene-2-carbonylamino)phenyl]-2-oxoacetyl]amino]hexanoate;hydrochloride
SMILESCOC(=O)[C@H](CCCCN)NC(=O)C(=O)c1ccccc1NC(=O)c1ccc2ccccc2c1.Cl
InChIInChI=1S/C26H27N3O5.ClH/c1-34-26(33)22(12-6-7-15-27)29-25(32)23(30)20-10-4-5-11-21(20)28-24(31)19-14-13-17-8-2-3-9-18(17)16-19;/h2-5,8-11,13-14,16,22H,6-7,12,15,27H2,1H3,(H,28,31)(H,29,32);1H/t22-;/m0./s1
InChIKeyNVLZCBNXGPYABK-FTBISJDPSA-N
XLogP3.48
TPSA127.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.98
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[2-(naphthalene-2-carbonylamino)phenyl]-2-oxoacetyl]amino]pentanoyl]amino]pentanoic acid
CID 139413769
N-[2-[2-[1-(diaminomethylideneamino)propylamino]-2-oxoacetyl]phenyl]naphthalene-2-carboxamide
CID 139413723
(2S)-6-(diaminomethylideneamino)-2-[[2-[5-methyl-2-(naphthalene-2-carbonylamino)phenyl]-2-oxoacetyl]amino]hexanoic acid
CID 153425178
methyl (2S)-4-methoxy-2-(naphthalene-2-carbonylamino)butanoate
CID 101108438
(2S)-6-(diaminomethylideneamino)-2-[[2-[5-fluoro-2-(naphthalene-2-carbonylamino)phenyl]-2-oxoacetyl]amino]hexanoic acid
CID 153425182
N-[2-[2-(3-aminopropylamino)-2-oxoacetyl]-4-chlorophenyl]naphthalene-2-carboxamide;hydrochloride
CID 139413786
N-[4-chloro-2-[2-[1-(diaminomethylideneamino)propylamino]-2-oxoacetyl]phenyl]naphthalene-2-carboxamide;hydrochloride
CID 139413780
N-(2-amino-4-methoxyphenyl)naphthalene-2-carboxamide
CID 16775616
N-[4-chloro-2-[2-[1-(diaminomethylideneamino)propylamino]-2-oxoacetyl]phenyl]naphthalene-2-carboxamide
CID 139413781
methyl (2S)-6-amino-2-[[4-amino-3-[[(2S)-2-amino-4-phenylbutanoyl]amino]benzoyl]amino]hexanoate
CID 71817809
naphthalen-2-yl 2-[(2-acetamidoacetyl)amino]-6-aminohexanoate
CID 45157636
methyl (2S)-6-amino-2-[[4-amino-3-[[(2S)-2-amino-3-phenylmethoxypropanoyl]amino]benzoyl]amino]hexanoate
CID 118734174

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-6-amino-2-[[2-[2-(naphthalene-2-carbonylamino)phenyl]-2-oxoacetyl]amino]hexanoate;hydrochloride?
The IUPAC name of methyl (2S)-6-amino-2-[[2-[2-(naphthalene-2-carbonylamino)phenyl]-2-oxoacetyl]amino]hexanoate;hydrochloride (CID 142340159) is methyl (2S)-6-amino-2-[[2-[2-(naphthalene-2-carbonylamino)phenyl]-2-oxoacetyl]amino]hexanoate;hydrochloride.
What is the SMILES notation for methyl (2S)-6-amino-2-[[2-[2-(naphthalene-2-carbonylamino)phenyl]-2-oxoacetyl]amino]hexanoate;hydrochloride?
The canonical SMILES for methyl (2S)-6-amino-2-[[2-[2-(naphthalene-2-carbonylamino)phenyl]-2-oxoacetyl]amino]hexanoate;hydrochloride is COC(=O)[C@H](CCCCN)NC(=O)C(=O)c1ccccc1NC(=O)c1ccc2ccccc2c1.Cl.
What is the InChIKey of methyl (2S)-6-amino-2-[[2-[2-(naphthalene-2-carbonylamino)phenyl]-2-oxoacetyl]amino]hexanoate;hydrochloride?
The InChIKey is NVLZCBNXGPYABK-FTBISJDPSA-N. The full InChI is InChI=1S/C26H27N3O5.ClH/c1-34-26(33)22(12-6-7-15-27)29-25(32)23(30)20-10-4-5-11-21(20)28-24(31)19-14-13-17-8-2-3-9-18(17)16-19;/h2-5,8-11,13-14,16,22H,6-7,12,15,27H2,1H3,(H,28,31)(H,29,32);1H/t22-;/m0./s1.
What are the key properties of methyl (2S)-6-amino-2-[[2-[2-(naphthalene-2-carbonylamino)phenyl]-2-oxoacetyl]amino]hexanoate;hydrochloride?
methyl (2S)-6-amino-2-[[2-[2-(naphthalene-2-carbonylamino)phenyl]-2-oxoacetyl]amino]hexanoate;hydrochloride has a molecular weight of 497.98 g/mol, XLogP of 3.48, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-6-amino-2-[[2-[2-(naphthalene-2-carbonylamino)phenyl]-2-oxoacetyl]amino]hexanoate;hydrochloride is sourced from PubChem (CID 142340159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).