1-O-[(2S)-1-[(2S)-1-[(5-bromoquinoxalin-6-yl)-(4,5-dihydro-1H-imidazol-3-ium-2-yl)amino]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 4-O-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] butanedioate

C34H45BrN9O9S+ — CID 154605382

IUPAC1-O-[(2S)-1-[(2S)-1-[(5-bromoquinoxalin-6-yl)-(4,5-dihydro-1H-imidazol-3-ium-2-yl)amino]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 4-O-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] butanedioate
SMILESC[C@H](OC(=O)CCC(=O)O[C@@H](CNC(C)(C)C)COc1nsnc1N1CCOCC1)C(=O)O[C@@H](C)C(=O)N(C1=[NH+]CCN1)c1ccc2nccnc2c1Br
InChIInChI=1S/C34H44BrN9O9S/c1-20(31(47)44(33-38-12-13-39-33)24-7-6-23-28(27(24)35)37-11-10-36-23)52-32(48)21(2)51-25(45)8-9-26(46)53-22(18-40-34(3,4)5)19-50-30-29(41-54-42-30)43-14-16-49-17-15-43/h6-7,10-11,20-22,40H,8-9,12-19H2,1-5H3,(H,38,39)/p+1/t20-,21-,22-/m0/s1
InChIKeyMMJRITQIWDPLHD-FKBYEOEOSA-O
MW835.76 g/mol
LogP0.48
Rot. Bonds15

About 1-O-[(2S)-1-[(2S)-1-[(5-bromoquinoxalin-6-yl)-(4,5-dihydro-1H-imidazol-3-ium-2-yl)amino]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 4-O-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] butanedioate

1-O-[(2S)-1-[(2S)-1-[(5-bromoquinoxalin-6-yl)-(4,5-dihydro-1H-imidazol-3-ium-2-yl)amino]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 4-O-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] butanedioate (PubChem CID 154605382) has the molecular formula C34H45BrN9O9S+ and a molecular weight of 835.76 g/mol. Its IUPAC name is 1-O-[(2S)-1-[(2S)-1-[(5-bromoquinoxalin-6-yl)-(4,5-dihydro-1H-imidazol-3-ium-2-yl)amino]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 4-O-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] butanedioate.

Molecular Properties

Compound Name1-O-[(2S)-1-[(2S)-1-[(5-bromoquinoxalin-6-yl)-(4,5-dihydro-1H-imidazol-3-ium-2-yl)amino]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 4-O-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] butanedioate
PubChem CID154605382
Molecular FormulaC34H45BrN9O9S+
Molecular Weight835.76 g/mol
Exact Mass834.22
IUPAC Name1-O-[(2S)-1-[(2S)-1-[(5-bromoquinoxalin-6-yl)-(4,5-dihydro-1H-imidazol-3-ium-2-yl)amino]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 4-O-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] butanedioate
SMILESC[C@H](OC(=O)CCC(=O)O[C@@H](CNC(C)(C)C)COc1nsnc1N1CCOCC1)C(=O)O[C@@H](C)C(=O)N(C1=[NH+]CCN1)c1ccc2nccnc2c1Br
InChIInChI=1S/C34H44BrN9O9S/c1-20(31(47)44(33-38-12-13-39-33)24-7-6-23-28(27(24)35)37-11-10-36-23)52-32(48)21(2)51-25(45)8-9-26(46)53-22(18-40-34(3,4)5)19-50-30-29(41-54-42-30)43-14-16-49-17-15-43/h6-7,10-11,20-22,40H,8-9,12-19H2,1-5H3,(H,38,39)/p+1/t20-,21-,22-/m0/s1
InChIKeyMMJRITQIWDPLHD-FKBYEOEOSA-O
XLogP0.48
TPSA210.50 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.76
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 1-O-[(2S)-1-[(2S)-1-[(5-bromoquinoxalin-6-yl)-(4,5-dihydro-1H-imidazol-3-ium-2-yl)amino]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 4-O-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] butanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-[(2S)-1-[(2S)-1-[(5-bromoquinoxalin-6-yl)-(4,5-dihydro-1H-imidazol-3-ium-2-yl)amino]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 4-O-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] butanedioate?
The IUPAC name of 1-O-[(2S)-1-[(2S)-1-[(5-bromoquinoxalin-6-yl)-(4,5-dihydro-1H-imidazol-3-ium-2-yl)amino]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 4-O-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] butanedioate (CID 154605382) is 1-O-[(2S)-1-[(2S)-1-[(5-bromoquinoxalin-6-yl)-(4,5-dihydro-1H-imidazol-3-ium-2-yl)amino]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 4-O-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] butanedioate.
What is the SMILES notation for 1-O-[(2S)-1-[(2S)-1-[(5-bromoquinoxalin-6-yl)-(4,5-dihydro-1H-imidazol-3-ium-2-yl)amino]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 4-O-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] butanedioate?
The canonical SMILES for 1-O-[(2S)-1-[(2S)-1-[(5-bromoquinoxalin-6-yl)-(4,5-dihydro-1H-imidazol-3-ium-2-yl)amino]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 4-O-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] butanedioate is C[C@H](OC(=O)CCC(=O)O[C@@H](CNC(C)(C)C)COc1nsnc1N1CCOCC1)C(=O)O[C@@H](C)C(=O)N(C1=[NH+]CCN1)c1ccc2nccnc2c1Br.
What is the InChIKey of 1-O-[(2S)-1-[(2S)-1-[(5-bromoquinoxalin-6-yl)-(4,5-dihydro-1H-imidazol-3-ium-2-yl)amino]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 4-O-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] butanedioate?
The InChIKey is MMJRITQIWDPLHD-FKBYEOEOSA-O. The full InChI is InChI=1S/C34H44BrN9O9S/c1-20(31(47)44(33-38-12-13-39-33)24-7-6-23-28(27(24)35)37-11-10-36-23)52-32(48)21(2)51-25(45)8-9-26(46)53-22(18-40-34(3,4)5)19-50-30-29(41-54-42-30)43-14-16-49-17-15-43/h6-7,10-11,20-22,40H,8-9,12-19H2,1-5H3,(H,38,39)/p+1/t20-,21-,22-/m0/s1.
What are the key properties of 1-O-[(2S)-1-[(2S)-1-[(5-bromoquinoxalin-6-yl)-(4,5-dihydro-1H-imidazol-3-ium-2-yl)amino]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 4-O-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] butanedioate?
1-O-[(2S)-1-[(2S)-1-[(5-bromoquinoxalin-6-yl)-(4,5-dihydro-1H-imidazol-3-ium-2-yl)amino]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 4-O-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] butanedioate has a molecular weight of 835.76 g/mol, XLogP of 0.48, 15 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(2S)-1-[(2S)-1-[(5-bromoquinoxalin-6-yl)-(4,5-dihydro-1H-imidazol-3-ium-2-yl)amino]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 4-O-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] butanedioate is sourced from PubChem (CID 154605382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).