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

C37H45N3O7S2 — CID 86573739

IUPACmethyl N-[(2S)-1-[1-[5-[2-hydroxy-1-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]ethyl]thiophen-2-yl]ethylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)NC(C)c1ccc(C(CO)N(CCC(C)C)S(=O)(=O)c2ccc(CO)cc2)s1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H45N3O7S2/c1-25(2)21-22-40(49(45,46)30-17-15-27(23-41)16-18-30)31(24-42)33-20-19-32(48-33)26(3)38-36(43)35(39-37(44)47-4)34(28-11-7-5-8-12-28)29-13-9-6-10-14-29/h5-20,25-26,31,34-35,41-42H,21-24H2,1-4H3,(H,38,43)(H,39,44)/t26?,31?,35-/m0/s1
InChIKeyHJVAIMGWDZIGFU-VUOIMEDISA-N
MW707.92 g/mol
LogP5.74
Rot. Bonds16

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

methyl N-[(2S)-1-[1-[5-[2-hydroxy-1-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]ethyl]thiophen-2-yl]ethylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (PubChem CID 86573739) has the molecular formula C37H45N3O7S2 and a molecular weight of 707.92 g/mol. Its IUPAC name is methyl N-[(2S)-1-[1-[5-[2-hydroxy-1-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]ethyl]thiophen-2-yl]ethylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[1-[5-[2-hydroxy-1-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]ethyl]thiophen-2-yl]ethylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
PubChem CID86573739
Molecular FormulaC37H45N3O7S2
Molecular Weight707.92 g/mol
Exact Mass707.27
IUPAC Namemethyl N-[(2S)-1-[1-[5-[2-hydroxy-1-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]ethyl]thiophen-2-yl]ethylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)NC(C)c1ccc(C(CO)N(CCC(C)C)S(=O)(=O)c2ccc(CO)cc2)s1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H45N3O7S2/c1-25(2)21-22-40(49(45,46)30-17-15-27(23-41)16-18-30)31(24-42)33-20-19-32(48-33)26(3)38-36(43)35(39-37(44)47-4)34(28-11-7-5-8-12-28)29-13-9-6-10-14-29/h5-20,25-26,31,34-35,41-42H,21-24H2,1-4H3,(H,38,43)(H,39,44)/t26?,31?,35-/m0/s1
InChIKeyHJVAIMGWDZIGFU-VUOIMEDISA-N
XLogP5.74
TPSA145.27 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.92
LogP ≤ 55.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl N-[(2S)-1-[1-[5-[2-hydroxy-1-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]ethyl]thiophen-2-yl]ethylamino]-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-[1-[5-[2-hydroxy-1-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]ethyl]thiophen-2-yl]ethylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[1-[5-[2-hydroxy-1-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]ethyl]thiophen-2-yl]ethylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (CID 86573739) is methyl N-[(2S)-1-[1-[5-[2-hydroxy-1-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]ethyl]thiophen-2-yl]ethylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[1-[5-[2-hydroxy-1-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]ethyl]thiophen-2-yl]ethylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[1-[5-[2-hydroxy-1-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]ethyl]thiophen-2-yl]ethylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is COC(=O)N[C@H](C(=O)NC(C)c1ccc(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-[1-[5-[2-hydroxy-1-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]ethyl]thiophen-2-yl]ethylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The InChIKey is HJVAIMGWDZIGFU-VUOIMEDISA-N. The full InChI is InChI=1S/C37H45N3O7S2/c1-25(2)21-22-40(49(45,46)30-17-15-27(23-41)16-18-30)31(24-42)33-20-19-32(48-33)26(3)38-36(43)35(39-37(44)47-4)34(28-11-7-5-8-12-28)29-13-9-6-10-14-29/h5-20,25-26,31,34-35,41-42H,21-24H2,1-4H3,(H,38,43)(H,39,44)/t26?,31?,35-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[1-[5-[2-hydroxy-1-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]ethyl]thiophen-2-yl]ethylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
methyl N-[(2S)-1-[1-[5-[2-hydroxy-1-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]ethyl]thiophen-2-yl]ethylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate has a molecular weight of 707.92 g/mol, XLogP of 5.74, 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-[1-[5-[2-hydroxy-1-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]ethyl]thiophen-2-yl]ethylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is sourced from PubChem (CID 86573739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).