(2S)-3-(3,5-difluorophenyl)-2-[[(2S)-3-(3,5-difluorophenyl)-1-[methyl-(1-methylindazol-5-yl)amino]-1-oxopropan-2-yl]sulfamoylcarbamoylamino]-N-methyl-N-(1-methylindol-5-yl)propanamide

C38H36F4N8O5S — CID 134338285

IUPAC(2S)-3-(3,5-difluorophenyl)-2-[[(2S)-3-(3,5-difluorophenyl)-1-[methyl-(1-methylindazol-5-yl)amino]-1-oxopropan-2-yl]sulfamoylcarbamoylamino]-N-methyl-N-(1-methylindol-5-yl)propanamide
SMILESCN(C(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)NS(=O)(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(=O)N(C)c1ccc2c(cnn2C)c1)c1ccc2c(ccn2C)c1
InChIInChI=1S/C38H36F4N8O5S/c1-47-10-9-24-17-30(5-7-34(24)47)48(2)36(51)32(15-22-11-26(39)19-27(40)12-22)44-38(53)46-56(54,55)45-33(16-23-13-28(41)20-29(42)14-23)37(52)49(3)31-6-8-35-25(18-31)21-43-50(35)4/h5-14,17-21,32-33,45H,15-16H2,1-4H3,(H2,44,46,53)/t32-,33-/m0/s1
InChIKeyMRYIIXHPQWAVGQ-LQJZCPKCSA-N
MW792.82 g/mol
LogP4.60
Rot. Bonds12

About (2S)-3-(3,5-difluorophenyl)-2-[[(2S)-3-(3,5-difluorophenyl)-1-[methyl-(1-methylindazol-5-yl)amino]-1-oxopropan-2-yl]sulfamoylcarbamoylamino]-N-methyl-N-(1-methylindol-5-yl)propanamide

(2S)-3-(3,5-difluorophenyl)-2-[[(2S)-3-(3,5-difluorophenyl)-1-[methyl-(1-methylindazol-5-yl)amino]-1-oxopropan-2-yl]sulfamoylcarbamoylamino]-N-methyl-N-(1-methylindol-5-yl)propanamide (PubChem CID 134338285) has the molecular formula C38H36F4N8O5S and a molecular weight of 792.82 g/mol. Its IUPAC name is (2S)-3-(3,5-difluorophenyl)-2-[[(2S)-3-(3,5-difluorophenyl)-1-[methyl-(1-methylindazol-5-yl)amino]-1-oxopropan-2-yl]sulfamoylcarbamoylamino]-N-methyl-N-(1-methylindol-5-yl)propanamide.

Molecular Properties

Compound Name(2S)-3-(3,5-difluorophenyl)-2-[[(2S)-3-(3,5-difluorophenyl)-1-[methyl-(1-methylindazol-5-yl)amino]-1-oxopropan-2-yl]sulfamoylcarbamoylamino]-N-methyl-N-(1-methylindol-5-yl)propanamide
PubChem CID134338285
Molecular FormulaC38H36F4N8O5S
Molecular Weight792.82 g/mol
Exact Mass792.25
IUPAC Name(2S)-3-(3,5-difluorophenyl)-2-[[(2S)-3-(3,5-difluorophenyl)-1-[methyl-(1-methylindazol-5-yl)amino]-1-oxopropan-2-yl]sulfamoylcarbamoylamino]-N-methyl-N-(1-methylindol-5-yl)propanamide
SMILESCN(C(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)NS(=O)(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(=O)N(C)c1ccc2c(cnn2C)c1)c1ccc2c(ccn2C)c1
InChIInChI=1S/C38H36F4N8O5S/c1-47-10-9-24-17-30(5-7-34(24)47)48(2)36(51)32(15-22-11-26(39)19-27(40)12-22)44-38(53)46-56(54,55)45-33(16-23-13-28(41)20-29(42)14-23)37(52)49(3)31-6-8-35-25(18-31)21-43-50(35)4/h5-14,17-21,32-33,45H,15-16H2,1-4H3,(H2,44,46,53)/t32-,33-/m0/s1
InChIKeyMRYIIXHPQWAVGQ-LQJZCPKCSA-N
XLogP4.60
TPSA150.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500792.82
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3,5-difluorophenyl)-2-[[(2S)-3-(3,5-difluorophenyl)-1-[methyl-(1-methylindazol-5-yl)amino]-1-oxopropan-2-yl]sulfamoylcarbamoylamino]-N-methyl-N-(1-methylindol-5-yl)propanamide?
The IUPAC name of (2S)-3-(3,5-difluorophenyl)-2-[[(2S)-3-(3,5-difluorophenyl)-1-[methyl-(1-methylindazol-5-yl)amino]-1-oxopropan-2-yl]sulfamoylcarbamoylamino]-N-methyl-N-(1-methylindol-5-yl)propanamide (CID 134338285) is (2S)-3-(3,5-difluorophenyl)-2-[[(2S)-3-(3,5-difluorophenyl)-1-[methyl-(1-methylindazol-5-yl)amino]-1-oxopropan-2-yl]sulfamoylcarbamoylamino]-N-methyl-N-(1-methylindol-5-yl)propanamide.
What is the SMILES notation for (2S)-3-(3,5-difluorophenyl)-2-[[(2S)-3-(3,5-difluorophenyl)-1-[methyl-(1-methylindazol-5-yl)amino]-1-oxopropan-2-yl]sulfamoylcarbamoylamino]-N-methyl-N-(1-methylindol-5-yl)propanamide?
The canonical SMILES for (2S)-3-(3,5-difluorophenyl)-2-[[(2S)-3-(3,5-difluorophenyl)-1-[methyl-(1-methylindazol-5-yl)amino]-1-oxopropan-2-yl]sulfamoylcarbamoylamino]-N-methyl-N-(1-methylindol-5-yl)propanamide is CN(C(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)NS(=O)(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(=O)N(C)c1ccc2c(cnn2C)c1)c1ccc2c(ccn2C)c1.
What is the InChIKey of (2S)-3-(3,5-difluorophenyl)-2-[[(2S)-3-(3,5-difluorophenyl)-1-[methyl-(1-methylindazol-5-yl)amino]-1-oxopropan-2-yl]sulfamoylcarbamoylamino]-N-methyl-N-(1-methylindol-5-yl)propanamide?
The InChIKey is MRYIIXHPQWAVGQ-LQJZCPKCSA-N. The full InChI is InChI=1S/C38H36F4N8O5S/c1-47-10-9-24-17-30(5-7-34(24)47)48(2)36(51)32(15-22-11-26(39)19-27(40)12-22)44-38(53)46-56(54,55)45-33(16-23-13-28(41)20-29(42)14-23)37(52)49(3)31-6-8-35-25(18-31)21-43-50(35)4/h5-14,17-21,32-33,45H,15-16H2,1-4H3,(H2,44,46,53)/t32-,33-/m0/s1.
What are the key properties of (2S)-3-(3,5-difluorophenyl)-2-[[(2S)-3-(3,5-difluorophenyl)-1-[methyl-(1-methylindazol-5-yl)amino]-1-oxopropan-2-yl]sulfamoylcarbamoylamino]-N-methyl-N-(1-methylindol-5-yl)propanamide?
(2S)-3-(3,5-difluorophenyl)-2-[[(2S)-3-(3,5-difluorophenyl)-1-[methyl-(1-methylindazol-5-yl)amino]-1-oxopropan-2-yl]sulfamoylcarbamoylamino]-N-methyl-N-(1-methylindol-5-yl)propanamide has a molecular weight of 792.82 g/mol, XLogP of 4.60, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3,5-difluorophenyl)-2-[[(2S)-3-(3,5-difluorophenyl)-1-[methyl-(1-methylindazol-5-yl)amino]-1-oxopropan-2-yl]sulfamoylcarbamoylamino]-N-methyl-N-(1-methylindol-5-yl)propanamide is sourced from PubChem (CID 134338285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).