(5S)-6-[(5-chloro-2-pyridinyl)carbamoyloxy]-5-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]hexanoic acid

C21H23ClF2N4O5 — CID 66622381

IUPAC(5S)-6-[(5-chloro-2-pyridinyl)carbamoyloxy]-5-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]hexanoic acid
SMILESCN(C(=O)NCc1cccc(F)c1F)[C@@H](CCCC(=O)O)COC(=O)Nc1ccc(Cl)cn1
InChIInChI=1S/C21H23ClF2N4O5/c1-28(20(31)26-10-13-4-2-6-16(23)19(13)24)15(5-3-7-18(29)30)12-33-21(32)27-17-9-8-14(22)11-25-17/h2,4,6,8-9,11,15H,3,5,7,10,12H2,1H3,(H,26,31)(H,29,30)(H,25,27,32)/t15-/m0/s1
InChIKeyCSAROFVXYXVSRS-HNNXBMFYSA-N
MW484.89 g/mol
LogP4.03
Rot. Bonds10

About (5S)-6-[(5-chloro-2-pyridinyl)carbamoyloxy]-5-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]hexanoic acid

(5S)-6-[(5-chloro-2-pyridinyl)carbamoyloxy]-5-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]hexanoic acid (PubChem CID 66622381) has the molecular formula C21H23ClF2N4O5 and a molecular weight of 484.89 g/mol. Its IUPAC name is (5S)-6-[(5-chloro-2-pyridinyl)carbamoyloxy]-5-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]hexanoic acid.

Molecular Properties

Compound Name(5S)-6-[(5-chloro-2-pyridinyl)carbamoyloxy]-5-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]hexanoic acid
PubChem CID66622381
Molecular FormulaC21H23ClF2N4O5
Molecular Weight484.89 g/mol
Exact Mass484.13
IUPAC Name(5S)-6-[(5-chloro-2-pyridinyl)carbamoyloxy]-5-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]hexanoic acid
SMILESCN(C(=O)NCc1cccc(F)c1F)[C@@H](CCCC(=O)O)COC(=O)Nc1ccc(Cl)cn1
InChIInChI=1S/C21H23ClF2N4O5/c1-28(20(31)26-10-13-4-2-6-16(23)19(13)24)15(5-3-7-18(29)30)12-33-21(32)27-17-9-8-14(22)11-25-17/h2,4,6,8-9,11,15H,3,5,7,10,12H2,1H3,(H,26,31)(H,29,30)(H,25,27,32)/t15-/m0/s1
InChIKeyCSAROFVXYXVSRS-HNNXBMFYSA-N
XLogP4.03
TPSA120.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.89
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (5S)-6-[(5-chloro-2-pyridinyl)carbamoyloxy]-5-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]hexanoic acid with MolForge

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Related Compounds

(5S)-5-[(3-chloro-2-fluorophenyl)methylcarbamoyl-methylamino]-6-(isoquinolin-3-ylcarbamoyloxy)hexanoic acid
CID 66622947
[(2R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-(1,3-dioxoisoindol-2-yl)pentyl] N-(5-chloro-2-pyridinyl)carbamate
CID 66623012
(5S)-5-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-6-[(5-phenyl-1,3,4-thiadiazol-2-yl)carbamoyloxy]hexanoic acid
CID 66622467
[(2S)-5-amino-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]pentyl] N-(5-chloro-2-pyridinyl)carbamate;[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-(1,3-dioxoisoindol-2-yl)pentyl] N-(5-chloro-2-pyridinyl)carbamate;hydrazine;sulfane
CID 160572025
[(2S)-5-amino-2-[(3-fluoro-2-methylphenyl)methylcarbamoyl-methylamino]pentyl] N-[5-(trifluoromethyl)-2-pyridinyl]carbamate
CID 162585684
[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]hexyl] N-isoquinolin-3-ylcarbamate
CID 173001221
4-[(4S)-4-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-5-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]pentanoyl]piperazine-1-carboxylic acid
CID 69010006
methyl 4-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]pentanoate
CID 66622174
(5S)-5-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-6-(2,6-naphthyridin-3-ylcarbamoyloxy)hexanoic acid
CID 158187041
ethyl 4-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]pentanoate
CID 76655133
[(2R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-(1,3-dioxoisoindol-2-yl)pentyl] N-(6-fluoroisoquinolin-3-yl)carbamate
CID 66622758
[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-(ethylcarbamoylamino)pentyl] N-(6-fluoroisoquinolin-3-yl)carbamate
CID 173080973

Frequently Asked Questions

What is the IUPAC name of (5S)-6-[(5-chloro-2-pyridinyl)carbamoyloxy]-5-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]hexanoic acid?
The IUPAC name of (5S)-6-[(5-chloro-2-pyridinyl)carbamoyloxy]-5-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]hexanoic acid (CID 66622381) is (5S)-6-[(5-chloro-2-pyridinyl)carbamoyloxy]-5-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]hexanoic acid.
What is the SMILES notation for (5S)-6-[(5-chloro-2-pyridinyl)carbamoyloxy]-5-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]hexanoic acid?
The canonical SMILES for (5S)-6-[(5-chloro-2-pyridinyl)carbamoyloxy]-5-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]hexanoic acid is CN(C(=O)NCc1cccc(F)c1F)[C@@H](CCCC(=O)O)COC(=O)Nc1ccc(Cl)cn1.
What is the InChIKey of (5S)-6-[(5-chloro-2-pyridinyl)carbamoyloxy]-5-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]hexanoic acid?
The InChIKey is CSAROFVXYXVSRS-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H23ClF2N4O5/c1-28(20(31)26-10-13-4-2-6-16(23)19(13)24)15(5-3-7-18(29)30)12-33-21(32)27-17-9-8-14(22)11-25-17/h2,4,6,8-9,11,15H,3,5,7,10,12H2,1H3,(H,26,31)(H,29,30)(H,25,27,32)/t15-/m0/s1.
What are the key properties of (5S)-6-[(5-chloro-2-pyridinyl)carbamoyloxy]-5-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]hexanoic acid?
(5S)-6-[(5-chloro-2-pyridinyl)carbamoyloxy]-5-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]hexanoic acid has a molecular weight of 484.89 g/mol, XLogP of 4.03, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-6-[(5-chloro-2-pyridinyl)carbamoyloxy]-5-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]hexanoic acid is sourced from PubChem (CID 66622381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).