benzyl N-[(2S)-1-[[(2S,3S)-3-amino-4-(3-fluoro-5-methylphenyl)-2-hydroxybutyl]-[(1R)-2-hydroxy-1-phenylethyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate

C37H50FN3O7S — CID 59756765

IUPACbenzyl N-[(2S)-1-[[(2S,3S)-3-amino-4-(3-fluoro-5-methylphenyl)-2-hydroxybutyl]-[(1R)-2-hydroxy-1-phenylethyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate
SMILESCCCC(CCC)S(=O)(=O)C[C@@H](NC(=O)OCc1ccccc1)C(=O)N(C[C@H](O)[C@@H](N)Cc1cc(C)cc(F)c1)[C@@H](CO)c1ccccc1
InChIInChI=1S/C37H50FN3O7S/c1-4-12-31(13-5-2)49(46,47)25-33(40-37(45)48-24-27-14-8-6-9-15-27)36(44)41(34(23-42)29-16-10-7-11-17-29)22-35(43)32(39)21-28-18-26(3)19-30(38)20-28/h6-11,14-20,31-35,42-43H,4-5,12-13,21-25,39H2,1-3H3,(H,40,45)/t32-,33+,34-,35-/m0/s1
InChIKeyLPROSGARTSZDGV-SNSGHMKVSA-N
MW699.89 g/mol
LogP4.61
Rot. Bonds19

About benzyl N-[(2S)-1-[[(2S,3S)-3-amino-4-(3-fluoro-5-methylphenyl)-2-hydroxybutyl]-[(1R)-2-hydroxy-1-phenylethyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2S,3S)-3-amino-4-(3-fluoro-5-methylphenyl)-2-hydroxybutyl]-[(1R)-2-hydroxy-1-phenylethyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate (PubChem CID 59756765) has the molecular formula C37H50FN3O7S and a molecular weight of 699.89 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S,3S)-3-amino-4-(3-fluoro-5-methylphenyl)-2-hydroxybutyl]-[(1R)-2-hydroxy-1-phenylethyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[(2S,3S)-3-amino-4-(3-fluoro-5-methylphenyl)-2-hydroxybutyl]-[(1R)-2-hydroxy-1-phenylethyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate
PubChem CID59756765
Molecular FormulaC37H50FN3O7S
Molecular Weight699.89 g/mol
Exact Mass699.34
IUPAC Namebenzyl N-[(2S)-1-[[(2S,3S)-3-amino-4-(3-fluoro-5-methylphenyl)-2-hydroxybutyl]-[(1R)-2-hydroxy-1-phenylethyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate
SMILESCCCC(CCC)S(=O)(=O)C[C@@H](NC(=O)OCc1ccccc1)C(=O)N(C[C@H](O)[C@@H](N)Cc1cc(C)cc(F)c1)[C@@H](CO)c1ccccc1
InChIInChI=1S/C37H50FN3O7S/c1-4-12-31(13-5-2)49(46,47)25-33(40-37(45)48-24-27-14-8-6-9-15-27)36(44)41(34(23-42)29-16-10-7-11-17-29)22-35(43)32(39)21-28-18-26(3)19-30(38)20-28/h6-11,14-20,31-35,42-43H,4-5,12-13,21-25,39H2,1-3H3,(H,40,45)/t32-,33+,34-,35-/m0/s1
InChIKeyLPROSGARTSZDGV-SNSGHMKVSA-N
XLogP4.61
TPSA159.26 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500699.89
LogP ≤ 54.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze benzyl N-[(2S)-1-[[(2S,3S)-3-amino-4-(3-fluoro-5-methylphenyl)-2-hydroxybutyl]-[(1R)-2-hydroxy-1-phenylethyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

benzyl N-[1-[[(2S,3R)-4-(cyclopropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate
CID 58759802
pyridin-4-ylmethyl N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]carbamate;pyridin-3-ylmethyl N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate;pyridin-4-ylmethyl N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate
CID 158556634
benzyl N-[(2S)-1-[[(2S)-3-amino-2-hydroxypropyl]-(3-methylbutyl)amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate
CID 142872215
benzyl N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-5-(dipropylamino)-1,5-dioxopentan-2-yl]carbamate
CID 58998813
benzyl N-[(2R)-1-[[(2S,3R)-4-(cyclopropylmethylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate;2,2,2-trifluoroacetic acid
CID 161058551
3-heptan-4-ylsulfonyl-2-(phenylmethoxycarbonylamino)propanoic acid;2,2,2-trifluoroacetic acid
CID 69322853
benzyl N-[(2S,5S)-7-(cyclopropylmethylamino)-5-[(3,5-difluorophenyl)methyl]-1-heptan-4-ylsulfonyl-6-hydroxy-3-oxoheptan-2-yl]carbamate;2,2,2-trifluoroacetic acid
CID 69423043
N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide
CID 58998596
pyridin-4-ylmethyl N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]carbamate
CID 58998731
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
N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-heptan-4-ylsulfonyl-N-[(3-methoxyphenyl)methyl]-2-[(2-methylsulfonylacetyl)amino]propanamide
CID 69318118
N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-heptan-4-ylsulfonyl-2-[[2-(methanesulfonamido)acetyl]amino]-N-[(3-methoxyphenyl)methyl]propanamide
CID 69321256

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S,3S)-3-amino-4-(3-fluoro-5-methylphenyl)-2-hydroxybutyl]-[(1R)-2-hydroxy-1-phenylethyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[(2S,3S)-3-amino-4-(3-fluoro-5-methylphenyl)-2-hydroxybutyl]-[(1R)-2-hydroxy-1-phenylethyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate (CID 59756765) is benzyl N-[(2S)-1-[[(2S,3S)-3-amino-4-(3-fluoro-5-methylphenyl)-2-hydroxybutyl]-[(1R)-2-hydroxy-1-phenylethyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[(2S,3S)-3-amino-4-(3-fluoro-5-methylphenyl)-2-hydroxybutyl]-[(1R)-2-hydroxy-1-phenylethyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[(2S,3S)-3-amino-4-(3-fluoro-5-methylphenyl)-2-hydroxybutyl]-[(1R)-2-hydroxy-1-phenylethyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate is CCCC(CCC)S(=O)(=O)C[C@@H](NC(=O)OCc1ccccc1)C(=O)N(C[C@H](O)[C@@H](N)Cc1cc(C)cc(F)c1)[C@@H](CO)c1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-[[(2S,3S)-3-amino-4-(3-fluoro-5-methylphenyl)-2-hydroxybutyl]-[(1R)-2-hydroxy-1-phenylethyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate?
The InChIKey is LPROSGARTSZDGV-SNSGHMKVSA-N. The full InChI is InChI=1S/C37H50FN3O7S/c1-4-12-31(13-5-2)49(46,47)25-33(40-37(45)48-24-27-14-8-6-9-15-27)36(44)41(34(23-42)29-16-10-7-11-17-29)22-35(43)32(39)21-28-18-26(3)19-30(38)20-28/h6-11,14-20,31-35,42-43H,4-5,12-13,21-25,39H2,1-3H3,(H,40,45)/t32-,33+,34-,35-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[(2S,3S)-3-amino-4-(3-fluoro-5-methylphenyl)-2-hydroxybutyl]-[(1R)-2-hydroxy-1-phenylethyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate?
benzyl N-[(2S)-1-[[(2S,3S)-3-amino-4-(3-fluoro-5-methylphenyl)-2-hydroxybutyl]-[(1R)-2-hydroxy-1-phenylethyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate has a molecular weight of 699.89 g/mol, XLogP of 4.61, 19 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[(2S,3S)-3-amino-4-(3-fluoro-5-methylphenyl)-2-hydroxybutyl]-[(1R)-2-hydroxy-1-phenylethyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 59756765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).