ethyl 6-chloro-5-nitro-4-[[(2S)-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]pyridine-3-carboxylate

C22H27ClN4O6 — CID 166454364

IUPACethyl 6-chloro-5-nitro-4-[[(2S)-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(Cl)c([N+](=O)[O-])c1N[C@@H](C)CCCCNC(=O)OCc1ccccc1
InChIInChI=1S/C22H27ClN4O6/c1-3-32-21(28)17-13-25-20(23)19(27(30)31)18(17)26-15(2)9-7-8-12-24-22(29)33-14-16-10-5-4-6-11-16/h4-6,10-11,13,15H,3,7-9,12,14H2,1-2H3,(H,24,29)(H,25,26)/t15-/m0/s1
InChIKeyVQBOMHQMUQXFQG-HNNXBMFYSA-N
MW478.93 g/mol
LogP4.72
Rot. Bonds12

About ethyl 6-chloro-5-nitro-4-[[(2S)-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]pyridine-3-carboxylate

ethyl 6-chloro-5-nitro-4-[[(2S)-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]pyridine-3-carboxylate (PubChem CID 166454364) has the molecular formula C22H27ClN4O6 and a molecular weight of 478.93 g/mol. Its IUPAC name is ethyl 6-chloro-5-nitro-4-[[(2S)-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-5-nitro-4-[[(2S)-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]pyridine-3-carboxylate
PubChem CID166454364
Molecular FormulaC22H27ClN4O6
Molecular Weight478.93 g/mol
Exact Mass478.16
IUPAC Nameethyl 6-chloro-5-nitro-4-[[(2S)-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(Cl)c([N+](=O)[O-])c1N[C@@H](C)CCCCNC(=O)OCc1ccccc1
InChIInChI=1S/C22H27ClN4O6/c1-3-32-21(28)17-13-25-20(23)19(27(30)31)18(17)26-15(2)9-7-8-12-24-22(29)33-14-16-10-5-4-6-11-16/h4-6,10-11,13,15H,3,7-9,12,14H2,1-2H3,(H,24,29)(H,25,26)/t15-/m0/s1
InChIKeyVQBOMHQMUQXFQG-HNNXBMFYSA-N
XLogP4.72
TPSA132.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.93
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 6-chloro-5-nitro-4-[[(2S)-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]pyridine-3-carboxylate with MolForge

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Related Compounds

5-amino-6-chloro-4-[[(2S)-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]pyridine-3-carboxylic acid
CID 175520973
ethyl 2-hydroxy-6-(phenylmethoxycarbonylamino)hexanoate
CID 21392364
benzyl N-(6-methylheptyl)carbamate
CID 59918495
(2R)-2-methyl-6-(phenylmethoxycarbonylamino)hexanoic acid;propane
CID 158989140
ethyl (5S)-5-methyl-9-(phenylmethoxycarbonylamino)nonanoate
CID 158070429
benzyl N-[4-(6-chloro-5-nitro-3-pyridinyl)but-3-ynyl]carbamate
CID 170462887
methyl (2R)-2-(chloroamino)-6-(phenylmethoxycarbonylamino)hexanoate
CID 170067550
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl (2R)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate;hydrochloride
CID 70414486
benzyl N-[5-amino-6-(butylamino)-6-oxohexyl]carbamate
CID 156743341
(4-nitrophenyl)methyl (2R)-2,6-bis(phenylmethoxycarbonylamino)hexanoate
CID 124668789

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-5-nitro-4-[[(2S)-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-chloro-5-nitro-4-[[(2S)-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]pyridine-3-carboxylate (CID 166454364) is ethyl 6-chloro-5-nitro-4-[[(2S)-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-chloro-5-nitro-4-[[(2S)-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-chloro-5-nitro-4-[[(2S)-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]pyridine-3-carboxylate is CCOC(=O)c1cnc(Cl)c([N+](=O)[O-])c1N[C@@H](C)CCCCNC(=O)OCc1ccccc1.
What is the InChIKey of ethyl 6-chloro-5-nitro-4-[[(2S)-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]pyridine-3-carboxylate?
The InChIKey is VQBOMHQMUQXFQG-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H27ClN4O6/c1-3-32-21(28)17-13-25-20(23)19(27(30)31)18(17)26-15(2)9-7-8-12-24-22(29)33-14-16-10-5-4-6-11-16/h4-6,10-11,13,15H,3,7-9,12,14H2,1-2H3,(H,24,29)(H,25,26)/t15-/m0/s1.
What are the key properties of ethyl 6-chloro-5-nitro-4-[[(2S)-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]pyridine-3-carboxylate?
ethyl 6-chloro-5-nitro-4-[[(2S)-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]pyridine-3-carboxylate has a molecular weight of 478.93 g/mol, XLogP of 4.72, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-5-nitro-4-[[(2S)-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 166454364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).