methyl N-[(2S)-1-[[(1S)-1-[5-[1-[3,3-dimethylbutyl-[(6-methoxy-3-pyridinyl)sulfonyl]amino]-2-hydroxyethyl]thiophen-2-yl]-2,2,2-trifluoroethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

C37H43F3N4O7S2 — CID 71522328

IUPACmethyl N-[(2S)-1-[[(1S)-1-[5-[1-[3,3-dimethylbutyl-[(6-methoxy-3-pyridinyl)sulfonyl]amino]-2-hydroxyethyl]thiophen-2-yl]-2,2,2-trifluoroethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N[C@H](c1ccc(C(CO)N(CCC(C)(C)C)S(=O)(=O)c2ccc(OC)nc2)s1)C(F)(F)F)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H43F3N4O7S2/c1-36(2,3)20-21-44(53(48,49)26-16-19-30(50-4)41-22-26)27(23-45)28-17-18-29(52-28)33(37(38,39)40)43-34(46)32(42-35(47)51-5)31(24-12-8-6-9-13-24)25-14-10-7-11-15-25/h6-19,22,27,31-33,45H,20-21,23H2,1-5H3,(H,42,47)(H,43,46)/t27?,32-,33+/m0/s1
InChIKeyLFBUTMWXORIDOR-QXZBBMFGSA-N
MW776.90 g/mol
LogP6.59
Rot. Bonds15

About methyl N-[(2S)-1-[[(1S)-1-[5-[1-[3,3-dimethylbutyl-[(6-methoxy-3-pyridinyl)sulfonyl]amino]-2-hydroxyethyl]thiophen-2-yl]-2,2,2-trifluoroethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

methyl N-[(2S)-1-[[(1S)-1-[5-[1-[3,3-dimethylbutyl-[(6-methoxy-3-pyridinyl)sulfonyl]amino]-2-hydroxyethyl]thiophen-2-yl]-2,2,2-trifluoroethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (PubChem CID 71522328) has the molecular formula C37H43F3N4O7S2 and a molecular weight of 776.90 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[(1S)-1-[5-[1-[3,3-dimethylbutyl-[(6-methoxy-3-pyridinyl)sulfonyl]amino]-2-hydroxyethyl]thiophen-2-yl]-2,2,2-trifluoroethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[[(1S)-1-[5-[1-[3,3-dimethylbutyl-[(6-methoxy-3-pyridinyl)sulfonyl]amino]-2-hydroxyethyl]thiophen-2-yl]-2,2,2-trifluoroethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
PubChem CID71522328
Molecular FormulaC37H43F3N4O7S2
Molecular Weight776.90 g/mol
Exact Mass776.25
IUPAC Namemethyl N-[(2S)-1-[[(1S)-1-[5-[1-[3,3-dimethylbutyl-[(6-methoxy-3-pyridinyl)sulfonyl]amino]-2-hydroxyethyl]thiophen-2-yl]-2,2,2-trifluoroethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N[C@H](c1ccc(C(CO)N(CCC(C)(C)C)S(=O)(=O)c2ccc(OC)nc2)s1)C(F)(F)F)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H43F3N4O7S2/c1-36(2,3)20-21-44(53(48,49)26-16-19-30(50-4)41-22-26)27(23-45)28-17-18-29(52-28)33(37(38,39)40)43-34(46)32(42-35(47)51-5)31(24-12-8-6-9-13-24)25-14-10-7-11-15-25/h6-19,22,27,31-33,45H,20-21,23H2,1-5H3,(H,42,47)(H,43,46)/t27?,32-,33+/m0/s1
InChIKeyLFBUTMWXORIDOR-QXZBBMFGSA-N
XLogP6.59
TPSA147.16 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.90
LogP ≤ 56.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl N-[(2S)-1-[[(1S)-1-[5-[1-[3,3-dimethylbutyl-[(6-methoxy-3-pyridinyl)sulfonyl]amino]-2-hydroxyethyl]thiophen-2-yl]-2,2,2-trifluoroethyl]amino]-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-[[(1S)-1-[5-[1-[3,3-dimethylbutyl-[(6-methoxy-3-pyridinyl)sulfonyl]amino]-2-hydroxyethyl]thiophen-2-yl]-2,2,2-trifluoroethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[[(1S)-1-[5-[1-[3,3-dimethylbutyl-[(6-methoxy-3-pyridinyl)sulfonyl]amino]-2-hydroxyethyl]thiophen-2-yl]-2,2,2-trifluoroethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (CID 71522328) is methyl N-[(2S)-1-[[(1S)-1-[5-[1-[3,3-dimethylbutyl-[(6-methoxy-3-pyridinyl)sulfonyl]amino]-2-hydroxyethyl]thiophen-2-yl]-2,2,2-trifluoroethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[[(1S)-1-[5-[1-[3,3-dimethylbutyl-[(6-methoxy-3-pyridinyl)sulfonyl]amino]-2-hydroxyethyl]thiophen-2-yl]-2,2,2-trifluoroethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[[(1S)-1-[5-[1-[3,3-dimethylbutyl-[(6-methoxy-3-pyridinyl)sulfonyl]amino]-2-hydroxyethyl]thiophen-2-yl]-2,2,2-trifluoroethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N[C@H](c1ccc(C(CO)N(CCC(C)(C)C)S(=O)(=O)c2ccc(OC)nc2)s1)C(F)(F)F)C(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl N-[(2S)-1-[[(1S)-1-[5-[1-[3,3-dimethylbutyl-[(6-methoxy-3-pyridinyl)sulfonyl]amino]-2-hydroxyethyl]thiophen-2-yl]-2,2,2-trifluoroethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The InChIKey is LFBUTMWXORIDOR-QXZBBMFGSA-N. The full InChI is InChI=1S/C37H43F3N4O7S2/c1-36(2,3)20-21-44(53(48,49)26-16-19-30(50-4)41-22-26)27(23-45)28-17-18-29(52-28)33(37(38,39)40)43-34(46)32(42-35(47)51-5)31(24-12-8-6-9-13-24)25-14-10-7-11-15-25/h6-19,22,27,31-33,45H,20-21,23H2,1-5H3,(H,42,47)(H,43,46)/t27?,32-,33+/m0/s1.
What are the key properties of methyl N-[(2S)-1-[[(1S)-1-[5-[1-[3,3-dimethylbutyl-[(6-methoxy-3-pyridinyl)sulfonyl]amino]-2-hydroxyethyl]thiophen-2-yl]-2,2,2-trifluoroethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
methyl N-[(2S)-1-[[(1S)-1-[5-[1-[3,3-dimethylbutyl-[(6-methoxy-3-pyridinyl)sulfonyl]amino]-2-hydroxyethyl]thiophen-2-yl]-2,2,2-trifluoroethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate has a molecular weight of 776.90 g/mol, XLogP of 6.59, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[[(1S)-1-[5-[1-[3,3-dimethylbutyl-[(6-methoxy-3-pyridinyl)sulfonyl]amino]-2-hydroxyethyl]thiophen-2-yl]-2,2,2-trifluoroethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is sourced from PubChem (CID 71522328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).