tert-butyl N-[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[[3-[C-methyl-N-(2-methylpropoxy)carbonimidoyl]-5-[methyl(propyl)carbamoyl]benzoyl]amino]butyl]-N-[(3-methoxyphenyl)methyl]carbamate

C41H54F2N4O7 — CID 91468201

IUPACtert-butyl N-[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[[3-[C-methyl-N-(2-methylpropoxy)carbonimidoyl]-5-[methyl(propyl)carbamoyl]benzoyl]amino]butyl]-N-[(3-methoxyphenyl)methyl]carbamate
SMILESCCCN(C)C(=O)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CN(Cc2cccc(OC)c2)C(=O)OC(C)(C)C)cc(C(C)=NOCC(C)C)c1
InChIInChI=1S/C41H54F2N4O7/c1-10-14-46(8)39(50)32-20-30(27(4)45-53-25-26(2)3)19-31(21-32)38(49)44-36(18-29-15-33(42)22-34(43)16-29)37(48)24-47(40(51)54-41(5,6)7)23-28-12-11-13-35(17-28)52-9/h11-13,15-17,19-22,26,36-37,48H,10,14,18,23-25H2,1-9H3,(H,44,49)/t36-,37+/m0/s1
InChIKeyUKXDSDWHKQUDBZ-PQQNNWGCSA-N
MW752.90 g/mol
LogP6.99
Rot. Bonds17

About tert-butyl N-[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[[3-[C-methyl-N-(2-methylpropoxy)carbonimidoyl]-5-[methyl(propyl)carbamoyl]benzoyl]amino]butyl]-N-[(3-methoxyphenyl)methyl]carbamate

tert-butyl N-[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[[3-[C-methyl-N-(2-methylpropoxy)carbonimidoyl]-5-[methyl(propyl)carbamoyl]benzoyl]amino]butyl]-N-[(3-methoxyphenyl)methyl]carbamate (PubChem CID 91468201) has the molecular formula C41H54F2N4O7 and a molecular weight of 752.90 g/mol. Its IUPAC name is tert-butyl N-[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[[3-[C-methyl-N-(2-methylpropoxy)carbonimidoyl]-5-[methyl(propyl)carbamoyl]benzoyl]amino]butyl]-N-[(3-methoxyphenyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[[3-[C-methyl-N-(2-methylpropoxy)carbonimidoyl]-5-[methyl(propyl)carbamoyl]benzoyl]amino]butyl]-N-[(3-methoxyphenyl)methyl]carbamate
PubChem CID91468201
Molecular FormulaC41H54F2N4O7
Molecular Weight752.90 g/mol
Exact Mass752.40
IUPAC Nametert-butyl N-[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[[3-[C-methyl-N-(2-methylpropoxy)carbonimidoyl]-5-[methyl(propyl)carbamoyl]benzoyl]amino]butyl]-N-[(3-methoxyphenyl)methyl]carbamate
SMILESCCCN(C)C(=O)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CN(Cc2cccc(OC)c2)C(=O)OC(C)(C)C)cc(C(C)=NOCC(C)C)c1
InChIInChI=1S/C41H54F2N4O7/c1-10-14-46(8)39(50)32-20-30(27(4)45-53-25-26(2)3)19-31(21-32)38(49)44-36(18-29-15-33(42)22-34(43)16-29)37(48)24-47(40(51)54-41(5,6)7)23-28-12-11-13-35(17-28)52-9/h11-13,15-17,19-22,26,36-37,48H,10,14,18,23-25H2,1-9H3,(H,44,49)/t36-,37+/m0/s1
InChIKeyUKXDSDWHKQUDBZ-PQQNNWGCSA-N
XLogP6.99
TPSA130.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.90
LogP ≤ 56.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[[3-[C-methyl-N-(2-methylpropoxy)carbonimidoyl]-5-[methyl(propyl)carbamoyl]benzoyl]amino]butyl]-N-[(3-methoxyphenyl)methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[[3-[C-methyl-N-(2-methylpropoxy)carbonimidoyl]-5-(N-methylsulfonylanilino)benzoyl]amino]butyl]-N-[(3-methoxyphenyl)methyl]carbamate
CID 90868342
tert-butyl N-[(2R,3S)-3-[[3-benzamido-5-[(E)-N-hydroxy-C-methylcarbonimidoyl]benzoyl]amino]-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-methoxyphenyl)methyl]carbamate
CID 87590591
tert-butyl N-[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[[3-(C-methyl-N-prop-2-enoxycarbonimidoyl)-5-(N-methylsulfonylanilino)benzoyl]amino]butyl]-N-[(3-methoxyphenyl)methyl]carbamate
CID 90883657
tert-butyl N-[(2R,3S)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]-N-[(3-iodophenyl)methyl]carbamate
CID 58802898
tert-butyl N-[(2R)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]-N-[(3-ethylsulfanylphenyl)methyl]carbamate
CID 58966723
benzyl N-[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-N-[(3-methoxyphenyl)methyl]carbamate
CID 59692156
N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-[(E)-C-methyl-N-(2-methylpropoxy)carbonimidoyl]-5-(N-methylsulfonylanilino)benzamide
CID 45273256
[(2R,3S)-3-[[3-benzamido-5-(N-hydroxy-C-methylcarbonimidoyl)benzoyl]amino]-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-methoxyphenyl)methyl]carbamic acid
CID 173114987
N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-[methyl(methylsulfonyl)amino]-5-[(Z)-C-methyl-N-propoxycarbonimidoyl]benzamide
CID 45271474
1-N-[(2S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 70899230
1-N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-5-[methyl(trifluoromethylsulfonyl)amino]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 70145399
N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-[C-methyl-N-(2-methylprop-2-enoxy)carbonimidoyl]-5-[methyl(methylsulfonyl)amino]benzamide
CID 90880284

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[[3-[C-methyl-N-(2-methylpropoxy)carbonimidoyl]-5-[methyl(propyl)carbamoyl]benzoyl]amino]butyl]-N-[(3-methoxyphenyl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[[3-[C-methyl-N-(2-methylpropoxy)carbonimidoyl]-5-[methyl(propyl)carbamoyl]benzoyl]amino]butyl]-N-[(3-methoxyphenyl)methyl]carbamate (CID 91468201) is tert-butyl N-[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[[3-[C-methyl-N-(2-methylpropoxy)carbonimidoyl]-5-[methyl(propyl)carbamoyl]benzoyl]amino]butyl]-N-[(3-methoxyphenyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[[3-[C-methyl-N-(2-methylpropoxy)carbonimidoyl]-5-[methyl(propyl)carbamoyl]benzoyl]amino]butyl]-N-[(3-methoxyphenyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[[3-[C-methyl-N-(2-methylpropoxy)carbonimidoyl]-5-[methyl(propyl)carbamoyl]benzoyl]amino]butyl]-N-[(3-methoxyphenyl)methyl]carbamate is CCCN(C)C(=O)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CN(Cc2cccc(OC)c2)C(=O)OC(C)(C)C)cc(C(C)=NOCC(C)C)c1.
What is the InChIKey of tert-butyl N-[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[[3-[C-methyl-N-(2-methylpropoxy)carbonimidoyl]-5-[methyl(propyl)carbamoyl]benzoyl]amino]butyl]-N-[(3-methoxyphenyl)methyl]carbamate?
The InChIKey is UKXDSDWHKQUDBZ-PQQNNWGCSA-N. The full InChI is InChI=1S/C41H54F2N4O7/c1-10-14-46(8)39(50)32-20-30(27(4)45-53-25-26(2)3)19-31(21-32)38(49)44-36(18-29-15-33(42)22-34(43)16-29)37(48)24-47(40(51)54-41(5,6)7)23-28-12-11-13-35(17-28)52-9/h11-13,15-17,19-22,26,36-37,48H,10,14,18,23-25H2,1-9H3,(H,44,49)/t36-,37+/m0/s1.
What are the key properties of tert-butyl N-[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[[3-[C-methyl-N-(2-methylpropoxy)carbonimidoyl]-5-[methyl(propyl)carbamoyl]benzoyl]amino]butyl]-N-[(3-methoxyphenyl)methyl]carbamate?
tert-butyl N-[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[[3-[C-methyl-N-(2-methylpropoxy)carbonimidoyl]-5-[methyl(propyl)carbamoyl]benzoyl]amino]butyl]-N-[(3-methoxyphenyl)methyl]carbamate has a molecular weight of 752.90 g/mol, XLogP of 6.99, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[[3-[C-methyl-N-(2-methylpropoxy)carbonimidoyl]-5-[methyl(propyl)carbamoyl]benzoyl]amino]butyl]-N-[(3-methoxyphenyl)methyl]carbamate is sourced from PubChem (CID 91468201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).