N-[[(4S)-2-butyl-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]-4-[1-[(4R)-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]-4-[1-[5-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-1-(1-methylpyrazole-4-carbonyl)-6-oxo-2,7,8,9-tetrahydro-1,3,5-triazonin-4-yl]butyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-[[(2-methoxyacetyl)-methylamino]methyl]-4-methyl-5-oxoimidazol-2-yl]butyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-5-oxoimidazol-4-yl]methyl]-2-methoxy-N-methylacetamide

C104H131N17O20S3 — CID 174153057

IUPACN-[[(4S)-2-butyl-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]-4-[1-[(4R)-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]-4-[1-[5-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-1-(1-methylpyrazole-4-carbonyl)-6-oxo-2,7,8,9-tetrahydro-1,3,5-triazonin-4-yl]butyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-[[(2-methoxyacetyl)-methylamino]methyl]-4-methyl-5-oxoimidazol-2-yl]butyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-5-oxoimidazol-4-yl]methyl]-2-methoxy-N-methylacetamide
SMILESCCCCC1=N[C@@](C)(CN(C)C(=O)COC)C(=O)N1Cc1ccc(-c2ccc(C(CCC)C3=N[C@](C)(CN(C)C(=O)COC)C(=O)N3Cc3ccc(-c4ccc(C(CCC)C5=NCN(C(=O)c6cnn(C)c6)CCCC(=O)N5Cc5ccc(-c6ccccc6S(=O)(=O)Nc6noc(C)c6C)c(COCC)c5)cc4S(=O)(=O)Nc4noc(C)c4C)c(COCC)c3)cc2S(=O)(=O)Nc2noc(C)c2C)c(COCC)c1
InChIInChI=1S/C104H131N17O20S3/c1-20-26-34-91-107-103(13,62-115(15)93(123)60-134-18)101(126)119(91)53-71-36-42-81(77(47-71)58-137-24-5)87-45-40-75(51-90(87)144(132,133)114-97-67(9)70(12)141-111-97)84(31-22-3)99-108-104(14,63-116(16)94(124)61-135-19)102(127)121(99)55-73-38-43-82(78(49-73)59-138-25-6)86-44-39-74(50-89(86)143(130,131)113-96-66(8)69(11)140-110-96)83(30-21-2)98-105-64-118(100(125)79-52-106-117(17)56-79)46-29-35-92(122)120(98)54-72-37-41-80(76(48-72)57-136-23-4)85-32-27-28-33-88(85)142(128,129)112-95-65(7)68(10)139-109-95/h27-28,32-33,36-45,47-52,56,83-84H,20-26,29-31,34-35,46,53-55,57-64H2,1-19H3,(H,109,112)(H,110,113)(H,111,114)/t83?,84?,103-,104+/m0/s1
InChIKeyJDEMDJPJEBQGTH-YBFCMUSHSA-N
MW2035.49 g/mol
LogP15.43
Rot. Bonds47

About N-[[(4S)-2-butyl-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]-4-[1-[(4R)-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]-4-[1-[5-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-1-(1-methylpyrazole-4-carbonyl)-6-oxo-2,7,8,9-tetrahydro-1,3,5-triazonin-4-yl]butyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-[[(2-methoxyacetyl)-methylamino]methyl]-4-methyl-5-oxoimidazol-2-yl]butyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-5-oxoimidazol-4-yl]methyl]-2-methoxy-N-methylacetamide

N-[[(4S)-2-butyl-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]-4-[1-[(4R)-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]-4-[1-[5-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-1-(1-methylpyrazole-4-carbonyl)-6-oxo-2,7,8,9-tetrahydro-1,3,5-triazonin-4-yl]butyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-[[(2-methoxyacetyl)-methylamino]methyl]-4-methyl-5-oxoimidazol-2-yl]butyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-5-oxoimidazol-4-yl]methyl]-2-methoxy-N-methylacetamide (PubChem CID 174153057) has the molecular formula C104H131N17O20S3 and a molecular weight of 2035.49 g/mol. Its IUPAC name is N-[[(4S)-2-butyl-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]-4-[1-[(4R)-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]-4-[1-[5-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-1-(1-methylpyrazole-4-carbonyl)-6-oxo-2,7,8,9-tetrahydro-1,3,5-triazonin-4-yl]butyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-[[(2-methoxyacetyl)-methylamino]methyl]-4-methyl-5-oxoimidazol-2-yl]butyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-5-oxoimidazol-4-yl]methyl]-2-methoxy-N-methylacetamide.

Molecular Properties

Compound NameN-[[(4S)-2-butyl-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]-4-[1-[(4R)-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]-4-[1-[5-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-1-(1-methylpyrazole-4-carbonyl)-6-oxo-2,7,8,9-tetrahydro-1,3,5-triazonin-4-yl]butyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-[[(2-methoxyacetyl)-methylamino]methyl]-4-methyl-5-oxoimidazol-2-yl]butyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-5-oxoimidazol-4-yl]methyl]-2-methoxy-N-methylacetamide
PubChem CID174153057
Molecular FormulaC104H131N17O20S3
Molecular Weight2035.49 g/mol
Exact Mass2033.89
IUPAC NameN-[[(4S)-2-butyl-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]-4-[1-[(4R)-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]-4-[1-[5-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-1-(1-methylpyrazole-4-carbonyl)-6-oxo-2,7,8,9-tetrahydro-1,3,5-triazonin-4-yl]butyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-[[(2-methoxyacetyl)-methylamino]methyl]-4-methyl-5-oxoimidazol-2-yl]butyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-5-oxoimidazol-4-yl]methyl]-2-methoxy-N-methylacetamide
SMILESCCCCC1=N[C@@](C)(CN(C)C(=O)COC)C(=O)N1Cc1ccc(-c2ccc(C(CCC)C3=N[C@](C)(CN(C)C(=O)COC)C(=O)N3Cc3ccc(-c4ccc(C(CCC)C5=NCN(C(=O)c6cnn(C)c6)CCCC(=O)N5Cc5ccc(-c6ccccc6S(=O)(=O)Nc6noc(C)c6C)c(COCC)c5)cc4S(=O)(=O)Nc4noc(C)c4C)c(COCC)c3)cc2S(=O)(=O)Nc2noc(C)c2C)c(COCC)c1
InChIInChI=1S/C104H131N17O20S3/c1-20-26-34-91-107-103(13,62-115(15)93(123)60-134-18)101(126)119(91)53-71-36-42-81(77(47-71)58-137-24-5)87-45-40-75(51-90(87)144(132,133)114-97-67(9)70(12)141-111-97)84(31-22-3)99-108-104(14,63-116(16)94(124)61-135-19)102(127)121(99)55-73-38-43-82(78(49-73)59-138-25-6)86-44-39-74(50-89(86)143(130,131)113-96-66(8)69(11)140-110-96)83(30-21-2)98-105-64-118(100(125)79-52-106-117(17)56-79)46-29-35-92(122)120(98)54-72-37-41-80(76(48-72)57-136-23-4)85-32-27-28-33-88(85)142(128,129)112-95-65(7)68(10)139-109-95/h27-28,32-33,36-45,47-52,56,83-84H,20-26,29-31,34-35,46,53-55,57-64H2,1-19H3,(H,109,112)(H,110,113)(H,111,114)/t83?,84?,103-,104+/m0/s1
InChIKeyJDEMDJPJEBQGTH-YBFCMUSHSA-N
XLogP15.43
TPSA439.51 Ų
H-Bond Donors3
H-Bond Acceptors28
Rotatable Bonds47
Heavy Atoms144
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002035.49
LogP ≤ 515.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1028

Analyze N-[[(4S)-2-butyl-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]-4-[1-[(4R)-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]-4-[1-[5-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-1-(1-methylpyrazole-4-carbonyl)-6-oxo-2,7,8,9-tetrahydro-1,3,5-triazonin-4-yl]butyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-[[(2-methoxyacetyl)-methylamino]methyl]-4-methyl-5-oxoimidazol-2-yl]butyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-5-oxoimidazol-4-yl]methyl]-2-methoxy-N-methylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(4S)-2-butyl-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]-4-[1-[(4R)-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]-4-[1-[5-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-1-(1-methylpyrazole-4-carbonyl)-6-oxo-2,7,8,9-tetrahydro-1,3,5-triazonin-4-yl]butyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-[[(2-methoxyacetyl)-methylamino]methyl]-4-methyl-5-oxoimidazol-2-yl]butyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-5-oxoimidazol-4-yl]methyl]-2-methoxy-N-methylacetamide?
The IUPAC name of N-[[(4S)-2-butyl-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]-4-[1-[(4R)-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]-4-[1-[5-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-1-(1-methylpyrazole-4-carbonyl)-6-oxo-2,7,8,9-tetrahydro-1,3,5-triazonin-4-yl]butyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-[[(2-methoxyacetyl)-methylamino]methyl]-4-methyl-5-oxoimidazol-2-yl]butyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-5-oxoimidazol-4-yl]methyl]-2-methoxy-N-methylacetamide (CID 174153057) is N-[[(4S)-2-butyl-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]-4-[1-[(4R)-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]-4-[1-[5-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-1-(1-methylpyrazole-4-carbonyl)-6-oxo-2,7,8,9-tetrahydro-1,3,5-triazonin-4-yl]butyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-[[(2-methoxyacetyl)-methylamino]methyl]-4-methyl-5-oxoimidazol-2-yl]butyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-5-oxoimidazol-4-yl]methyl]-2-methoxy-N-methylacetamide.
What is the SMILES notation for N-[[(4S)-2-butyl-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]-4-[1-[(4R)-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]-4-[1-[5-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-1-(1-methylpyrazole-4-carbonyl)-6-oxo-2,7,8,9-tetrahydro-1,3,5-triazonin-4-yl]butyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-[[(2-methoxyacetyl)-methylamino]methyl]-4-methyl-5-oxoimidazol-2-yl]butyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-5-oxoimidazol-4-yl]methyl]-2-methoxy-N-methylacetamide?
The canonical SMILES for N-[[(4S)-2-butyl-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]-4-[1-[(4R)-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]-4-[1-[5-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-1-(1-methylpyrazole-4-carbonyl)-6-oxo-2,7,8,9-tetrahydro-1,3,5-triazonin-4-yl]butyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-[[(2-methoxyacetyl)-methylamino]methyl]-4-methyl-5-oxoimidazol-2-yl]butyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-5-oxoimidazol-4-yl]methyl]-2-methoxy-N-methylacetamide is CCCCC1=N[C@@](C)(CN(C)C(=O)COC)C(=O)N1Cc1ccc(-c2ccc(C(CCC)C3=N[C@](C)(CN(C)C(=O)COC)C(=O)N3Cc3ccc(-c4ccc(C(CCC)C5=NCN(C(=O)c6cnn(C)c6)CCCC(=O)N5Cc5ccc(-c6ccccc6S(=O)(=O)Nc6noc(C)c6C)c(COCC)c5)cc4S(=O)(=O)Nc4noc(C)c4C)c(COCC)c3)cc2S(=O)(=O)Nc2noc(C)c2C)c(COCC)c1.
What is the InChIKey of N-[[(4S)-2-butyl-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]-4-[1-[(4R)-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]-4-[1-[5-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-1-(1-methylpyrazole-4-carbonyl)-6-oxo-2,7,8,9-tetrahydro-1,3,5-triazonin-4-yl]butyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-[[(2-methoxyacetyl)-methylamino]methyl]-4-methyl-5-oxoimidazol-2-yl]butyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-5-oxoimidazol-4-yl]methyl]-2-methoxy-N-methylacetamide?
The InChIKey is JDEMDJPJEBQGTH-YBFCMUSHSA-N. The full InChI is InChI=1S/C104H131N17O20S3/c1-20-26-34-91-107-103(13,62-115(15)93(123)60-134-18)101(126)119(91)53-71-36-42-81(77(47-71)58-137-24-5)87-45-40-75(51-90(87)144(132,133)114-97-67(9)70(12)141-111-97)84(31-22-3)99-108-104(14,63-116(16)94(124)61-135-19)102(127)121(99)55-73-38-43-82(78(49-73)59-138-25-6)86-44-39-74(50-89(86)143(130,131)113-96-66(8)69(11)140-110-96)83(30-21-2)98-105-64-118(100(125)79-52-106-117(17)56-79)46-29-35-92(122)120(98)54-72-37-41-80(76(48-72)57-136-23-4)85-32-27-28-33-88(85)142(128,129)112-95-65(7)68(10)139-109-95/h27-28,32-33,36-45,47-52,56,83-84H,20-26,29-31,34-35,46,53-55,57-64H2,1-19H3,(H,109,112)(H,110,113)(H,111,114)/t83?,84?,103-,104+/m0/s1.
What are the key properties of N-[[(4S)-2-butyl-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]-4-[1-[(4R)-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]-4-[1-[5-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-1-(1-methylpyrazole-4-carbonyl)-6-oxo-2,7,8,9-tetrahydro-1,3,5-triazonin-4-yl]butyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-[[(2-methoxyacetyl)-methylamino]methyl]-4-methyl-5-oxoimidazol-2-yl]butyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-5-oxoimidazol-4-yl]methyl]-2-methoxy-N-methylacetamide?
N-[[(4S)-2-butyl-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]-4-[1-[(4R)-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]-4-[1-[5-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-1-(1-methylpyrazole-4-carbonyl)-6-oxo-2,7,8,9-tetrahydro-1,3,5-triazonin-4-yl]butyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-[[(2-methoxyacetyl)-methylamino]methyl]-4-methyl-5-oxoimidazol-2-yl]butyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-5-oxoimidazol-4-yl]methyl]-2-methoxy-N-methylacetamide has a molecular weight of 2035.49 g/mol, XLogP of 15.43, 47 rotatable bonds, 3 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4S)-2-butyl-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]-4-[1-[(4R)-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]-4-[1-[5-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-1-(1-methylpyrazole-4-carbonyl)-6-oxo-2,7,8,9-tetrahydro-1,3,5-triazonin-4-yl]butyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-[[(2-methoxyacetyl)-methylamino]methyl]-4-methyl-5-oxoimidazol-2-yl]butyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-5-oxoimidazol-4-yl]methyl]-2-methoxy-N-methylacetamide is sourced from PubChem (CID 174153057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).