2-amino-N-(benzylcarbamoyl)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonylpropanamide

C37H50F2N4O5S — CID 69419361

IUPAC2-amino-N-(benzylcarbamoyl)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonylpropanamide
SMILESCCCC(CCC)S(=O)(=O)CC(N)C(=O)N(C(=O)NCc1ccccc1)[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
InChIInChI=1S/C37H50F2N4O5S/c1-4-11-32(12-5-2)49(47,48)25-33(40)36(45)43(37(46)42-23-27-13-8-7-9-14-27)34(20-29-18-30(38)21-31(39)19-29)35(44)24-41-22-28-16-10-15-26(6-3)17-28/h7-10,13-19,21,32-35,41,44H,4-6,11-12,20,22-25,40H2,1-3H3,(H,42,46)/t33?,34-,35+/m0/s1
InChIKeyIULNFQYCSXLCON-ZYVKZGOESA-N
MW700.89 g/mol
LogP5.04
Rot. Bonds19

About 2-amino-N-(benzylcarbamoyl)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonylpropanamide

2-amino-N-(benzylcarbamoyl)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonylpropanamide (PubChem CID 69419361) has the molecular formula C37H50F2N4O5S and a molecular weight of 700.89 g/mol. Its IUPAC name is 2-amino-N-(benzylcarbamoyl)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonylpropanamide.

Molecular Properties

Compound Name2-amino-N-(benzylcarbamoyl)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonylpropanamide
PubChem CID69419361
Molecular FormulaC37H50F2N4O5S
Molecular Weight700.89 g/mol
Exact Mass700.35
IUPAC Name2-amino-N-(benzylcarbamoyl)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonylpropanamide
SMILESCCCC(CCC)S(=O)(=O)CC(N)C(=O)N(C(=O)NCc1ccccc1)[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
InChIInChI=1S/C37H50F2N4O5S/c1-4-11-32(12-5-2)49(47,48)25-33(40)36(45)43(37(46)42-23-27-13-8-7-9-14-27)34(20-29-18-30(38)21-31(39)19-29)35(44)24-41-22-28-16-10-15-26(6-3)17-28/h7-10,13-19,21,32-35,41,44H,4-6,11-12,20,22-25,40H2,1-3H3,(H,42,46)/t33?,34-,35+/m0/s1
InChIKeyIULNFQYCSXLCON-ZYVKZGOESA-N
XLogP5.04
TPSA141.83 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.89
LogP ≤ 55.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

2-amino-N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonylpropanamide;hydrochloride
CID 158110318
(2R)-2-(benzylcarbamoylamino)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonylpropanamide
CID 58802742
N-[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]-2-methylpropanamide
CID 10211520
acetic acid;prop-2-enyl N-[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate
CID 91266665
(2R)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonyl-2-isocyanatopropanamide
CID 142673205
(2S)-2-[(2-chloroacetyl)amino]-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonylpropanamide;hydrochloride
CID 162333739
N-[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]-3-fluorobenzamide
CID 10212100
(2S)-2-(3-acetamidopropanoylamino)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonylpropanamide
CID 58759966
pyridin-4-ylmethyl N-[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate
CID 10146748
cyclopentyl N-[1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate;hydrochloride
CID 158209258
N-[(2R)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]-4-methylbenzamide
CID 58802530
oxan-4-yl N-[(2R)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate
CID 58802841

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(benzylcarbamoyl)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonylpropanamide?
The IUPAC name of 2-amino-N-(benzylcarbamoyl)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonylpropanamide (CID 69419361) is 2-amino-N-(benzylcarbamoyl)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonylpropanamide.
What is the SMILES notation for 2-amino-N-(benzylcarbamoyl)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonylpropanamide?
The canonical SMILES for 2-amino-N-(benzylcarbamoyl)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonylpropanamide is CCCC(CCC)S(=O)(=O)CC(N)C(=O)N(C(=O)NCc1ccccc1)[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1.
What is the InChIKey of 2-amino-N-(benzylcarbamoyl)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonylpropanamide?
The InChIKey is IULNFQYCSXLCON-ZYVKZGOESA-N. The full InChI is InChI=1S/C37H50F2N4O5S/c1-4-11-32(12-5-2)49(47,48)25-33(40)36(45)43(37(46)42-23-27-13-8-7-9-14-27)34(20-29-18-30(38)21-31(39)19-29)35(44)24-41-22-28-16-10-15-26(6-3)17-28/h7-10,13-19,21,32-35,41,44H,4-6,11-12,20,22-25,40H2,1-3H3,(H,42,46)/t33?,34-,35+/m0/s1.
What are the key properties of 2-amino-N-(benzylcarbamoyl)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonylpropanamide?
2-amino-N-(benzylcarbamoyl)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonylpropanamide has a molecular weight of 700.89 g/mol, XLogP of 5.04, 19 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(benzylcarbamoyl)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonylpropanamide is sourced from PubChem (CID 69419361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).