[1-[[1-(methylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl] carbamate

C46H43N3O4S2 — CID 138708247

IUPAC[1-[[1-(methylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl] carbamate
SMILESCNC(=O)C(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)C(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)OC(N)=O
InChIInChI=1S/C46H43N3O4S2/c1-48-42(50)40(32-54-45(34-20-8-2-9-21-34,35-22-10-3-11-23-35)36-24-12-4-13-25-36)49-43(51)41(53-44(47)52)33-55-46(37-26-14-5-15-27-37,38-28-16-6-17-29-38)39-30-18-7-19-31-39/h2-31,40-41H,32-33H2,1H3,(H2,47,52)(H,48,50)(H,49,51)
InChIKeyDHWAWDREODVZLV-UHFFFAOYSA-N
MW766.00 g/mol
LogP8.13
Rot. Bonds16

About [1-[[1-(methylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl] carbamate

[1-[[1-(methylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl] carbamate (PubChem CID 138708247) has the molecular formula C46H43N3O4S2 and a molecular weight of 766.00 g/mol. Its IUPAC name is [1-[[1-(methylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl] carbamate.

Molecular Properties

Compound Name[1-[[1-(methylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl] carbamate
PubChem CID138708247
Molecular FormulaC46H43N3O4S2
Molecular Weight766.00 g/mol
Exact Mass765.27
IUPAC Name[1-[[1-(methylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl] carbamate
SMILESCNC(=O)C(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)C(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)OC(N)=O
InChIInChI=1S/C46H43N3O4S2/c1-48-42(50)40(32-54-45(34-20-8-2-9-21-34,35-22-10-3-11-23-35)36-24-12-4-13-25-36)49-43(51)41(53-44(47)52)33-55-46(37-26-14-5-15-27-37,38-28-16-6-17-29-38)39-30-18-7-19-31-39/h2-31,40-41H,32-33H2,1H3,(H2,47,52)(H,48,50)(H,49,51)
InChIKeyDHWAWDREODVZLV-UHFFFAOYSA-N
XLogP8.13
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.00
LogP ≤ 58.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-[[(2R)-1-[[(2R)-1-amino-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl] carbamate
CID 138708240
(2R)-2-amino-N-[(2R)-1-(methylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]-3-tritylsulfanylpropanamide
CID 138708285
2,6-diamino-N-[1-(methylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]hexanamide
CID 171410662
methyl-[(2S)-1-[[(2S)-1-[[(2S)-1-(methylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamic acid
CID 138708303
2-methylpropyl 2-acetamido-3-tritylsulfanylpropanoate
CID 167031344
methyl (2R)-2-(3-methylbut-2-enoylamino)-3-tritylsulfanylpropanoate
CID 11419785
2-(1H-imidazol-5-ylmethylsulfanyl)-2-methyl-N-[(2R)-1-(methylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]propanamide;hydrochloride
CID 139669832
methyl (2R)-2-acetamido-3-[(4-methoxyphenyl)-diphenylmethyl]sulfanylpropanoate
CID 25014751
2-(2-acetamido-3-tritylsulfanylpropanoyl)oxyethyl-trimethylazanium
CID 67441878
methyl (2R)-2-[[(5S,6S)-5,6-dimethyl-4-oxooctanoyl]amino]-3-tritylsulfanylpropanoate
CID 159534272
2-(1H-benzimidazol-2-ylmethylsulfanyl)-2-methyl-N-[(2R)-1-(methylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]propanamide
CID 139669804
2-[[(2R)-2-amino-3-tritylsulfanylpropanoyl]amino]propanoic acid
CID 24860491

Frequently Asked Questions

What is the IUPAC name of [1-[[1-(methylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl] carbamate?
The IUPAC name of [1-[[1-(methylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl] carbamate (CID 138708247) is [1-[[1-(methylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl] carbamate.
What is the SMILES notation for [1-[[1-(methylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl] carbamate?
The canonical SMILES for [1-[[1-(methylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl] carbamate is CNC(=O)C(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)C(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)OC(N)=O.
What is the InChIKey of [1-[[1-(methylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl] carbamate?
The InChIKey is DHWAWDREODVZLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H43N3O4S2/c1-48-42(50)40(32-54-45(34-20-8-2-9-21-34,35-22-10-3-11-23-35)36-24-12-4-13-25-36)49-43(51)41(53-44(47)52)33-55-46(37-26-14-5-15-27-37,38-28-16-6-17-29-38)39-30-18-7-19-31-39/h2-31,40-41H,32-33H2,1H3,(H2,47,52)(H,48,50)(H,49,51).
What are the key properties of [1-[[1-(methylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl] carbamate?
[1-[[1-(methylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl] carbamate has a molecular weight of 766.00 g/mol, XLogP of 8.13, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[1-(methylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl] carbamate is sourced from PubChem (CID 138708247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).