(2S)-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-(2-ethoxybutyl)-3-(2-fluoro-4-phenylmethoxyphenyl)-N-[(6-fluoro-2-pyridinyl)methyl]propanamide

C41H48F2N6O5 — CID 122661443

IUPAC(2S)-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-(2-ethoxybutyl)-3-(2-fluoro-4-phenylmethoxyphenyl)-N-[(6-fluoro-2-pyridinyl)methyl]propanamide
SMILESC=CCN(CC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1F)C(=O)N(Cc1cccc(F)n1)CC(CC)OCC)NC(=O)NCc1ccccc1
InChIInChI=1S/C41H48F2N6O5/c1-4-22-49(47-41(52)44-25-30-14-9-7-10-15-30)28-39(50)46-37(23-32-20-21-35(24-36(32)42)54-29-31-16-11-8-12-17-31)40(51)48(27-34(5-2)53-6-3)26-33-18-13-19-38(43)45-33/h4,7-21,24,34,37H,1,5-6,22-23,25-29H2,2-3H3,(H,46,50)(H2,44,47,52)/t34?,37-/m0/s1
InChIKeyVLCAADQMDIUDNN-PQRLSZSZSA-N
MW742.87 g/mol
LogP5.71
Rot. Bonds21

About (2S)-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-(2-ethoxybutyl)-3-(2-fluoro-4-phenylmethoxyphenyl)-N-[(6-fluoro-2-pyridinyl)methyl]propanamide

(2S)-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-(2-ethoxybutyl)-3-(2-fluoro-4-phenylmethoxyphenyl)-N-[(6-fluoro-2-pyridinyl)methyl]propanamide (PubChem CID 122661443) has the molecular formula C41H48F2N6O5 and a molecular weight of 742.87 g/mol. Its IUPAC name is (2S)-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-(2-ethoxybutyl)-3-(2-fluoro-4-phenylmethoxyphenyl)-N-[(6-fluoro-2-pyridinyl)methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-(2-ethoxybutyl)-3-(2-fluoro-4-phenylmethoxyphenyl)-N-[(6-fluoro-2-pyridinyl)methyl]propanamide
PubChem CID122661443
Molecular FormulaC41H48F2N6O5
Molecular Weight742.87 g/mol
Exact Mass742.37
IUPAC Name(2S)-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-(2-ethoxybutyl)-3-(2-fluoro-4-phenylmethoxyphenyl)-N-[(6-fluoro-2-pyridinyl)methyl]propanamide
SMILESC=CCN(CC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1F)C(=O)N(Cc1cccc(F)n1)CC(CC)OCC)NC(=O)NCc1ccccc1
InChIInChI=1S/C41H48F2N6O5/c1-4-22-49(47-41(52)44-25-30-14-9-7-10-15-30)28-39(50)46-37(23-32-20-21-35(24-36(32)42)54-29-31-16-11-8-12-17-31)40(51)48(27-34(5-2)53-6-3)26-33-18-13-19-38(43)45-33/h4,7-21,24,34,37H,1,5-6,22-23,25-29H2,2-3H3,(H,46,50)(H2,44,47,52)/t34?,37-/m0/s1
InChIKeyVLCAADQMDIUDNN-PQRLSZSZSA-N
XLogP5.71
TPSA125.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.87
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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CID 71185751
N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-6-methoxypyridine-2-carboxamide
CID 122199214
2-[5-(4-ethoxyphenyl)-6-[2-(4-methylpiperazin-1-yl)ethoxy]-2-pyridinyl]-N-[(3-fluorophenyl)methyl]acetamide
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N-[(1S)-1-cyclohexylethyl]-2-[6-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-pyridinyl]acetamide
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CID 59000758
2-[6-[[6-(4-Fluorophenyl)-4-phenyl-2-pyridinyl]oxy]hexanoylamino]-3-[4-[3-(methylamino)propoxy]phenyl]propanoic acid
CID 59078102
benzyl N-[(2S)-1-[[5-(benzylamino)-4,4-difluoro-3-oxo-1-[4-(pyridin-2-ylmethoxy)phenyl]pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 67565493
[(2S)-1-[2-[(3-fluoro-4-methoxyphenyl)methyl]-2-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
CID 68685899
methyl N-[1-[2-[(3-fluoro-4-methoxyphenyl)methyl]-2-[2-hydroxy-3-[[3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 68687707
methyl N-(2,2-dimethylpropyl)-N-[[(3-fluoro-4-methoxyphenyl)methyl-[2-hydroxy-3-[[3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]amino]carbamoyl]carbamate
CID 69542661
methyl N-[4-[2-[(3-fluoro-4-methoxyphenyl)methyl]-2-[2-hydroxy-3-[[3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]hydrazinyl]-2,2-dimethyl-4-oxobutyl]carbamate
CID 69542666

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-(2-ethoxybutyl)-3-(2-fluoro-4-phenylmethoxyphenyl)-N-[(6-fluoro-2-pyridinyl)methyl]propanamide?
The IUPAC name of (2S)-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-(2-ethoxybutyl)-3-(2-fluoro-4-phenylmethoxyphenyl)-N-[(6-fluoro-2-pyridinyl)methyl]propanamide (CID 122661443) is (2S)-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-(2-ethoxybutyl)-3-(2-fluoro-4-phenylmethoxyphenyl)-N-[(6-fluoro-2-pyridinyl)methyl]propanamide.
What is the SMILES notation for (2S)-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-(2-ethoxybutyl)-3-(2-fluoro-4-phenylmethoxyphenyl)-N-[(6-fluoro-2-pyridinyl)methyl]propanamide?
The canonical SMILES for (2S)-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-(2-ethoxybutyl)-3-(2-fluoro-4-phenylmethoxyphenyl)-N-[(6-fluoro-2-pyridinyl)methyl]propanamide is C=CCN(CC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1F)C(=O)N(Cc1cccc(F)n1)CC(CC)OCC)NC(=O)NCc1ccccc1.
What is the InChIKey of (2S)-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-(2-ethoxybutyl)-3-(2-fluoro-4-phenylmethoxyphenyl)-N-[(6-fluoro-2-pyridinyl)methyl]propanamide?
The InChIKey is VLCAADQMDIUDNN-PQRLSZSZSA-N. The full InChI is InChI=1S/C41H48F2N6O5/c1-4-22-49(47-41(52)44-25-30-14-9-7-10-15-30)28-39(50)46-37(23-32-20-21-35(24-36(32)42)54-29-31-16-11-8-12-17-31)40(51)48(27-34(5-2)53-6-3)26-33-18-13-19-38(43)45-33/h4,7-21,24,34,37H,1,5-6,22-23,25-29H2,2-3H3,(H,46,50)(H2,44,47,52)/t34?,37-/m0/s1.
What are the key properties of (2S)-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-(2-ethoxybutyl)-3-(2-fluoro-4-phenylmethoxyphenyl)-N-[(6-fluoro-2-pyridinyl)methyl]propanamide?
(2S)-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-(2-ethoxybutyl)-3-(2-fluoro-4-phenylmethoxyphenyl)-N-[(6-fluoro-2-pyridinyl)methyl]propanamide has a molecular weight of 742.87 g/mol, XLogP of 5.71, 21 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-(2-ethoxybutyl)-3-(2-fluoro-4-phenylmethoxyphenyl)-N-[(6-fluoro-2-pyridinyl)methyl]propanamide is sourced from PubChem (CID 122661443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).