methyl 1-[(2R)-2-amino-3-(4-carbamimidoylphenyl)-2-naphthalen-2-ylsulfonylpropanoyl]piperidine-3-carboxylate

C27H30N4O5S — CID 67912501

IUPACmethyl 1-[(2R)-2-amino-3-(4-carbamimidoylphenyl)-2-naphthalen-2-ylsulfonylpropanoyl]piperidine-3-carboxylate
SMILES[H]/N=C(\N)c1ccc(C[C@](N)(C(=O)N2CCCC(C(=O)OC)C2)S(=O)(=O)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C27H30N4O5S/c1-36-25(32)22-7-4-14-31(17-22)26(33)27(30,16-18-8-10-20(11-9-18)24(28)29)37(34,35)23-13-12-19-5-2-3-6-21(19)15-23/h2-3,5-6,8-13,15,22H,4,7,14,16-17,30H2,1H3,(H3,28,29)/t22?,27-/m1/s1
InChIKeyCOUGEJBKXBDQQE-RZIURPKCSA-N
MW522.63 g/mol
LogP2.21
Rot. Bonds7

About methyl 1-[(2R)-2-amino-3-(4-carbamimidoylphenyl)-2-naphthalen-2-ylsulfonylpropanoyl]piperidine-3-carboxylate

methyl 1-[(2R)-2-amino-3-(4-carbamimidoylphenyl)-2-naphthalen-2-ylsulfonylpropanoyl]piperidine-3-carboxylate (PubChem CID 67912501) has the molecular formula C27H30N4O5S and a molecular weight of 522.63 g/mol. Its IUPAC name is methyl 1-[(2R)-2-amino-3-(4-carbamimidoylphenyl)-2-naphthalen-2-ylsulfonylpropanoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2R)-2-amino-3-(4-carbamimidoylphenyl)-2-naphthalen-2-ylsulfonylpropanoyl]piperidine-3-carboxylate
PubChem CID67912501
Molecular FormulaC27H30N4O5S
Molecular Weight522.63 g/mol
Exact Mass522.19
IUPAC Namemethyl 1-[(2R)-2-amino-3-(4-carbamimidoylphenyl)-2-naphthalen-2-ylsulfonylpropanoyl]piperidine-3-carboxylate
SMILES[H]/N=C(\N)c1ccc(C[C@](N)(C(=O)N2CCCC(C(=O)OC)C2)S(=O)(=O)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C27H30N4O5S/c1-36-25(32)22-7-4-14-31(17-22)26(33)27(30,16-18-8-10-20(11-9-18)24(28)29)37(34,35)23-13-12-19-5-2-3-6-21(19)15-23/h2-3,5-6,8-13,15,22H,4,7,14,16-17,30H2,1H3,(H3,28,29)/t22?,27-/m1/s1
InChIKeyCOUGEJBKXBDQQE-RZIURPKCSA-N
XLogP2.21
TPSA156.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.63
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl 1-[(2R)-2-amino-3-(4-carbamimidoylphenyl)-2-naphthalen-2-ylsulfonylpropanoyl]piperidine-3-carboxylate with MolForge

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Related Compounds

methyl 1-[2-[4-(4-carbamimidoylphenyl)phenyl]acetyl]piperidine-3-carboxylate;hydrochloride
CID 67674351
[1-[(2R)-2-amino-3-(3-carbamimidoylphenyl)-2-naphthalen-2-ylsulfonylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-yl] hydrogen carbonate
CID 67901467
N-[3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-(naphthalen-2-ylsulfonylamino)acetamide
CID 4406
(2R)-3-[[3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-2-(naphthalen-2-ylsulfonylamino)-3-oxopropanoic acid
CID 10257341
4-[2-[3-[(7-methoxynaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-3-oxo-3-piperidin-1-ylpropyl]benzenecarboximidamide
CID 18989287
N-[(2R)-3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-[2-(naphthalen-2-ylsulfonylamino)ethylamino]acetamide
CID 102304009
3-(4-carbamimidoylphenyl)-2-[3-(naphthalen-2-ylsulfonylamino)-2-oxopiperidin-1-yl]propanoic acid
CID 18989285
N-[(4-carbamimidoylphenyl)methyl]-2-[3-(naphthalen-2-ylsulfonylamino)-2-oxoazepan-1-yl]acetamide
CID 22985412
2-amino-2-methyl-1-[(3R)-3-(naphthalene-2-carbonyl)piperidin-1-yl]propan-1-one
CID 97138818
ethyl (3S)-1-(naphthalene-2-carbonyl)piperidine-3-carboxylate
CID 26710230
acetic acid;(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-2-(naphthalen-2-ylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 157336132
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-2-(naphthalen-2-ylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 54006375

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2R)-2-amino-3-(4-carbamimidoylphenyl)-2-naphthalen-2-ylsulfonylpropanoyl]piperidine-3-carboxylate?
The IUPAC name of methyl 1-[(2R)-2-amino-3-(4-carbamimidoylphenyl)-2-naphthalen-2-ylsulfonylpropanoyl]piperidine-3-carboxylate (CID 67912501) is methyl 1-[(2R)-2-amino-3-(4-carbamimidoylphenyl)-2-naphthalen-2-ylsulfonylpropanoyl]piperidine-3-carboxylate.
What is the SMILES notation for methyl 1-[(2R)-2-amino-3-(4-carbamimidoylphenyl)-2-naphthalen-2-ylsulfonylpropanoyl]piperidine-3-carboxylate?
The canonical SMILES for methyl 1-[(2R)-2-amino-3-(4-carbamimidoylphenyl)-2-naphthalen-2-ylsulfonylpropanoyl]piperidine-3-carboxylate is [H]/N=C(\N)c1ccc(C[C@](N)(C(=O)N2CCCC(C(=O)OC)C2)S(=O)(=O)c2ccc3ccccc3c2)cc1.
What is the InChIKey of methyl 1-[(2R)-2-amino-3-(4-carbamimidoylphenyl)-2-naphthalen-2-ylsulfonylpropanoyl]piperidine-3-carboxylate?
The InChIKey is COUGEJBKXBDQQE-RZIURPKCSA-N. The full InChI is InChI=1S/C27H30N4O5S/c1-36-25(32)22-7-4-14-31(17-22)26(33)27(30,16-18-8-10-20(11-9-18)24(28)29)37(34,35)23-13-12-19-5-2-3-6-21(19)15-23/h2-3,5-6,8-13,15,22H,4,7,14,16-17,30H2,1H3,(H3,28,29)/t22?,27-/m1/s1.
What are the key properties of methyl 1-[(2R)-2-amino-3-(4-carbamimidoylphenyl)-2-naphthalen-2-ylsulfonylpropanoyl]piperidine-3-carboxylate?
methyl 1-[(2R)-2-amino-3-(4-carbamimidoylphenyl)-2-naphthalen-2-ylsulfonylpropanoyl]piperidine-3-carboxylate has a molecular weight of 522.63 g/mol, XLogP of 2.21, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2R)-2-amino-3-(4-carbamimidoylphenyl)-2-naphthalen-2-ylsulfonylpropanoyl]piperidine-3-carboxylate is sourced from PubChem (CID 67912501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).