5-amino-6-chloro-4-[[(2S)-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]pyridine-3-carboxylic acid

C20H25ClN4O4 — CID 175520973

IUPAC5-amino-6-chloro-4-[[(2S)-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]pyridine-3-carboxylic acid
SMILESC[C@@H](CCCCNC(=O)OCc1ccccc1)Nc1c(C(=O)O)cnc(Cl)c1N
InChIInChI=1S/C20H25ClN4O4/c1-13(25-17-15(19(26)27)11-24-18(21)16(17)22)7-5-6-10-23-20(28)29-12-14-8-3-2-4-9-14/h2-4,8-9,11,13H,5-7,10,12,22H2,1H3,(H,23,28)(H,24,25)(H,26,27)/t13-/m0/s1
InChIKeyWPLMSXVAJROYOU-ZDUSSCGKSA-N
MW420.90 g/mol
LogP3.91
Rot. Bonds10

About 5-amino-6-chloro-4-[[(2S)-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]pyridine-3-carboxylic acid

5-amino-6-chloro-4-[[(2S)-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]pyridine-3-carboxylic acid (PubChem CID 175520973) has the molecular formula C20H25ClN4O4 and a molecular weight of 420.90 g/mol. Its IUPAC name is 5-amino-6-chloro-4-[[(2S)-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-amino-6-chloro-4-[[(2S)-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]pyridine-3-carboxylic acid
PubChem CID175520973
Molecular FormulaC20H25ClN4O4
Molecular Weight420.90 g/mol
Exact Mass420.16
IUPAC Name5-amino-6-chloro-4-[[(2S)-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]pyridine-3-carboxylic acid
SMILESC[C@@H](CCCCNC(=O)OCc1ccccc1)Nc1c(C(=O)O)cnc(Cl)c1N
InChIInChI=1S/C20H25ClN4O4/c1-13(25-17-15(19(26)27)11-24-18(21)16(17)22)7-5-6-10-23-20(28)29-12-14-8-3-2-4-9-14/h2-4,8-9,11,13H,5-7,10,12,22H2,1H3,(H,23,28)(H,24,25)(H,26,27)/t13-/m0/s1
InChIKeyWPLMSXVAJROYOU-ZDUSSCGKSA-N
XLogP3.91
TPSA126.57 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.90
LogP ≤ 53.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

ethyl 6-chloro-5-nitro-4-[[(2S)-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]pyridine-3-carboxylate
CID 166454364
benzyl N-(6-methylheptyl)carbamate
CID 59918495
methyl (2R)-2-(chloroamino)-6-(phenylmethoxycarbonylamino)hexanoate
CID 170067550
(2R)-2-methyl-6-(phenylmethoxycarbonylamino)hexanoic acid;propane
CID 158989140
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
ethyl 2-hydroxy-6-(phenylmethoxycarbonylamino)hexanoate
CID 21392364
benzyl N-(3-hydroxybutyl)carbamate
CID 54160471
benzyl N-[6-(methylamino)hexyl]carbamate
CID 14423361
(2S)-2-methyl-5-(phenylmethoxycarbonylamino)pentanoic acid
CID 67585772
benzyl (2R)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate;hydrochloride
CID 70414486
2-methylpropyl (2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoate
CID 154988305

Frequently Asked Questions

What is the IUPAC name of 5-amino-6-chloro-4-[[(2S)-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]pyridine-3-carboxylic acid?
The IUPAC name of 5-amino-6-chloro-4-[[(2S)-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]pyridine-3-carboxylic acid (CID 175520973) is 5-amino-6-chloro-4-[[(2S)-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-amino-6-chloro-4-[[(2S)-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]pyridine-3-carboxylic acid?
The canonical SMILES for 5-amino-6-chloro-4-[[(2S)-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]pyridine-3-carboxylic acid is C[C@@H](CCCCNC(=O)OCc1ccccc1)Nc1c(C(=O)O)cnc(Cl)c1N.
What is the InChIKey of 5-amino-6-chloro-4-[[(2S)-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]pyridine-3-carboxylic acid?
The InChIKey is WPLMSXVAJROYOU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H25ClN4O4/c1-13(25-17-15(19(26)27)11-24-18(21)16(17)22)7-5-6-10-23-20(28)29-12-14-8-3-2-4-9-14/h2-4,8-9,11,13H,5-7,10,12,22H2,1H3,(H,23,28)(H,24,25)(H,26,27)/t13-/m0/s1.
What are the key properties of 5-amino-6-chloro-4-[[(2S)-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]pyridine-3-carboxylic acid?
5-amino-6-chloro-4-[[(2S)-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]pyridine-3-carboxylic acid has a molecular weight of 420.90 g/mol, XLogP of 3.91, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-chloro-4-[[(2S)-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 175520973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).