[(2S)-2-[[2-[(2,3-difluorophenyl)methylamino]acetyl]amino]-4,5-dihydroxypentyl] N-quinazolin-2-ylcarbamate

C23H25F2N5O5 — CID 90744598

IUPAC[(2S)-2-[[2-[(2,3-difluorophenyl)methylamino]acetyl]amino]-4,5-dihydroxypentyl] N-quinazolin-2-ylcarbamate
SMILESO=C(CNCc1cccc(F)c1F)N[C@H](COC(=O)Nc1ncc2ccccc2n1)CC(O)CO
InChIInChI=1S/C23H25F2N5O5/c24-18-6-3-5-15(21(18)25)9-26-11-20(33)28-16(8-17(32)12-31)13-35-23(34)30-22-27-10-14-4-1-2-7-19(14)29-22/h1-7,10,16-17,26,31-32H,8-9,11-13H2,(H,28,33)(H,27,29,30,34)/t16-,17?/m0/s1
InChIKeyIZOMYQJFPIIOTR-BHWOMJMDSA-N
MW489.48 g/mol
LogP1.47
Rot. Bonds11

About [(2S)-2-[[2-[(2,3-difluorophenyl)methylamino]acetyl]amino]-4,5-dihydroxypentyl] N-quinazolin-2-ylcarbamate

[(2S)-2-[[2-[(2,3-difluorophenyl)methylamino]acetyl]amino]-4,5-dihydroxypentyl] N-quinazolin-2-ylcarbamate (PubChem CID 90744598) has the molecular formula C23H25F2N5O5 and a molecular weight of 489.48 g/mol. Its IUPAC name is [(2S)-2-[[2-[(2,3-difluorophenyl)methylamino]acetyl]amino]-4,5-dihydroxypentyl] N-quinazolin-2-ylcarbamate.

Molecular Properties

Compound Name[(2S)-2-[[2-[(2,3-difluorophenyl)methylamino]acetyl]amino]-4,5-dihydroxypentyl] N-quinazolin-2-ylcarbamate
PubChem CID90744598
Molecular FormulaC23H25F2N5O5
Molecular Weight489.48 g/mol
Exact Mass489.18
IUPAC Name[(2S)-2-[[2-[(2,3-difluorophenyl)methylamino]acetyl]amino]-4,5-dihydroxypentyl] N-quinazolin-2-ylcarbamate
SMILESO=C(CNCc1cccc(F)c1F)N[C@H](COC(=O)Nc1ncc2ccccc2n1)CC(O)CO
InChIInChI=1S/C23H25F2N5O5/c24-18-6-3-5-15(21(18)25)9-26-11-20(33)28-16(8-17(32)12-31)13-35-23(34)30-22-27-10-14-4-1-2-7-19(14)29-22/h1-7,10,16-17,26,31-32H,8-9,11-13H2,(H,28,33)(H,27,29,30,34)/t16-,17?/m0/s1
InChIKeyIZOMYQJFPIIOTR-BHWOMJMDSA-N
XLogP1.47
TPSA145.70 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.48
LogP ≤ 51.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

(2S,4S)-2-(3-(2,3-difluorobenzyl)-1-methylureido)-4,5-dihydroxypentyl isoquinolin-3-ylcarbamate
CID 57947446
[(2S)-2-[(3-fluorophenyl)methylcarbamoyl-methylamino]-4,5-dihydroxypentyl] N-isoquinolin-3-ylcarbamate
CID 57947452
(2S,4R)-2-(3-(2,3-difluorobenzyl)-1-methylureido)-4,5-dihydroxypentyl isoquinolin-3-ylcarbamate
CID 57947686
[(2S,4R)-2-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-4,5-dihydroxypentyl] N-(6-fluoroisoquinolin-3-yl)carbamate
CID 57947693
[(2S)-2-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-4,5-dihydroxypentyl] N-isoquinolin-3-ylcarbamate
CID 57947786
[(2S,4S)-2-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-4,5-dihydroxypentyl] N-(6-fluoroisoquinolin-3-yl)carbamate
CID 57947808
[(2S)-2-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-4,5-dihydroxypentyl] N-quinazolin-2-ylcarbamate
CID 57948029
[(2S)-2-[(3-fluorophenyl)methylcarbamoyl-methylamino]-4,5-dihydroxypentyl] N-(6-fluoroisoquinolin-3-yl)carbamate
CID 57948046
[(2R,4R)-2-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-4,5-dihydroxypentyl] N-isoquinolin-3-ylcarbamate
CID 66622013
[2-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-4,5-dihydroxypentyl] N-isoquinolin-3-ylcarbamate
CID 66622014
[(2R,4S)-2-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-4,5-dihydroxypentyl] N-isoquinolin-3-ylcarbamate
CID 66622548
benzyl-[(2S,3S)-3-hydroxy-2-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]hex-4-ynyl]carbamic acid
CID 66768356

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[2-[(2,3-difluorophenyl)methylamino]acetyl]amino]-4,5-dihydroxypentyl] N-quinazolin-2-ylcarbamate?
The IUPAC name of [(2S)-2-[[2-[(2,3-difluorophenyl)methylamino]acetyl]amino]-4,5-dihydroxypentyl] N-quinazolin-2-ylcarbamate (CID 90744598) is [(2S)-2-[[2-[(2,3-difluorophenyl)methylamino]acetyl]amino]-4,5-dihydroxypentyl] N-quinazolin-2-ylcarbamate.
What is the SMILES notation for [(2S)-2-[[2-[(2,3-difluorophenyl)methylamino]acetyl]amino]-4,5-dihydroxypentyl] N-quinazolin-2-ylcarbamate?
The canonical SMILES for [(2S)-2-[[2-[(2,3-difluorophenyl)methylamino]acetyl]amino]-4,5-dihydroxypentyl] N-quinazolin-2-ylcarbamate is O=C(CNCc1cccc(F)c1F)N[C@H](COC(=O)Nc1ncc2ccccc2n1)CC(O)CO.
What is the InChIKey of [(2S)-2-[[2-[(2,3-difluorophenyl)methylamino]acetyl]amino]-4,5-dihydroxypentyl] N-quinazolin-2-ylcarbamate?
The InChIKey is IZOMYQJFPIIOTR-BHWOMJMDSA-N. The full InChI is InChI=1S/C23H25F2N5O5/c24-18-6-3-5-15(21(18)25)9-26-11-20(33)28-16(8-17(32)12-31)13-35-23(34)30-22-27-10-14-4-1-2-7-19(14)29-22/h1-7,10,16-17,26,31-32H,8-9,11-13H2,(H,28,33)(H,27,29,30,34)/t16-,17?/m0/s1.
What are the key properties of [(2S)-2-[[2-[(2,3-difluorophenyl)methylamino]acetyl]amino]-4,5-dihydroxypentyl] N-quinazolin-2-ylcarbamate?
[(2S)-2-[[2-[(2,3-difluorophenyl)methylamino]acetyl]amino]-4,5-dihydroxypentyl] N-quinazolin-2-ylcarbamate has a molecular weight of 489.48 g/mol, XLogP of 1.47, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[[2-[(2,3-difluorophenyl)methylamino]acetyl]amino]-4,5-dihydroxypentyl] N-quinazolin-2-ylcarbamate is sourced from PubChem (CID 90744598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).