methyl N-[(2S)-1-[[5-[2-hydroxy-1-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]ethyl]thiophen-2-yl]methylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

C36H43N3O7S2 — CID 86573721

IUPACmethyl N-[(2S)-1-[[5-[2-hydroxy-1-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]ethyl]thiophen-2-yl]methylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)NCc1ccc(C(CO)N(CCC(C)C)S(=O)(=O)c2ccc(CO)cc2)s1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H43N3O7S2/c1-25(2)20-21-39(48(44,45)30-17-14-26(23-40)15-18-30)31(24-41)32-19-16-29(47-32)22-37-35(42)34(38-36(43)46-3)33(27-10-6-4-7-11-27)28-12-8-5-9-13-28/h4-19,25,31,33-34,40-41H,20-24H2,1-3H3,(H,37,42)(H,38,43)/t31?,34-/m0/s1
InChIKeyKXLOOBSPABGQIE-AEHIRBQFSA-N
MW693.89 g/mol
LogP5.18
Rot. Bonds16

About methyl N-[(2S)-1-[[5-[2-hydroxy-1-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]ethyl]thiophen-2-yl]methylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

methyl N-[(2S)-1-[[5-[2-hydroxy-1-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]ethyl]thiophen-2-yl]methylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (PubChem CID 86573721) has the molecular formula C36H43N3O7S2 and a molecular weight of 693.89 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[5-[2-hydroxy-1-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]ethyl]thiophen-2-yl]methylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[[5-[2-hydroxy-1-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]ethyl]thiophen-2-yl]methylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
PubChem CID86573721
Molecular FormulaC36H43N3O7S2
Molecular Weight693.89 g/mol
Exact Mass693.25
IUPAC Namemethyl N-[(2S)-1-[[5-[2-hydroxy-1-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]ethyl]thiophen-2-yl]methylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)NCc1ccc(C(CO)N(CCC(C)C)S(=O)(=O)c2ccc(CO)cc2)s1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H43N3O7S2/c1-25(2)20-21-39(48(44,45)30-17-14-26(23-40)15-18-30)31(24-41)32-19-16-29(47-32)22-37-35(42)34(38-36(43)46-3)33(27-10-6-4-7-11-27)28-12-8-5-9-13-28/h4-19,25,31,33-34,40-41H,20-24H2,1-3H3,(H,37,42)(H,38,43)/t31?,34-/m0/s1
InChIKeyKXLOOBSPABGQIE-AEHIRBQFSA-N
XLogP5.18
TPSA145.27 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.89
LogP ≤ 55.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl N-[(2S)-1-[[5-[2-hydroxy-1-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]ethyl]thiophen-2-yl]methylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[[5-[2-hydroxy-1-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]ethyl]thiophen-2-yl]methylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[[5-[2-hydroxy-1-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]ethyl]thiophen-2-yl]methylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (CID 86573721) is methyl N-[(2S)-1-[[5-[2-hydroxy-1-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]ethyl]thiophen-2-yl]methylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[[5-[2-hydroxy-1-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]ethyl]thiophen-2-yl]methylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[[5-[2-hydroxy-1-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]ethyl]thiophen-2-yl]methylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is COC(=O)N[C@H](C(=O)NCc1ccc(C(CO)N(CCC(C)C)S(=O)(=O)c2ccc(CO)cc2)s1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl N-[(2S)-1-[[5-[2-hydroxy-1-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]ethyl]thiophen-2-yl]methylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The InChIKey is KXLOOBSPABGQIE-AEHIRBQFSA-N. The full InChI is InChI=1S/C36H43N3O7S2/c1-25(2)20-21-39(48(44,45)30-17-14-26(23-40)15-18-30)31(24-41)32-19-16-29(47-32)22-37-35(42)34(38-36(43)46-3)33(27-10-6-4-7-11-27)28-12-8-5-9-13-28/h4-19,25,31,33-34,40-41H,20-24H2,1-3H3,(H,37,42)(H,38,43)/t31?,34-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[[5-[2-hydroxy-1-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]ethyl]thiophen-2-yl]methylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
methyl N-[(2S)-1-[[5-[2-hydroxy-1-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]ethyl]thiophen-2-yl]methylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate has a molecular weight of 693.89 g/mol, XLogP of 5.18, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[[5-[2-hydroxy-1-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]ethyl]thiophen-2-yl]methylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is sourced from PubChem (CID 86573721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).