tert-butyl 4-(cyclobutene-1-carbonylamino)-5-[[2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoate;methyl formate;[methylsulfanyl(diphenyl)methyl]benzene

C46H61N3O9S — CID 143625365

About tert-butyl 4-(cyclobutene-1-carbonylamino)-5-[[2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoate;methyl formate;[methylsulfanyl(diphenyl)methyl]benzene

tert-butyl 4-(cyclobutene-1-carbonylamino)-5-[[2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoate;methyl formate;[methylsulfanyl(diphenyl)methyl]benzene (PubChem CID 143625365) has the molecular formula C46H61N3O9S and a molecular weight of 832.07 g/mol. Its IUPAC name is tert-butyl 4-(cyclobutene-1-carbonylamino)-5-[[2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoate;methyl formate;[methylsulfanyl(diphenyl)methyl]benzene.

Molecular Properties

• Compound Name: tert-butyl 4-(cyclobutene-1-carbonylamino)-5-[[2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoate;methyl formate;[methylsulfanyl(diphenyl)methyl]benzene
• PubChem CID: 143625365
• Molecular Formula: C46H61N3O9S
• Molecular Weight: 832.07 g/mol
• Exact Mass: 831.41
• IUPAC Name: tert-butyl 4-(cyclobutene-1-carbonylamino)-5-[[2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoate;methyl formate;[methylsulfanyl(diphenyl)methyl]benzene
• SMILES: CC(CC(=O)OC(C)(C)C)NC(=O)CNC(=O)C(CCC(=O)OC(C)(C)C)NC(=O)C1=CCC1.COC=O.CSC(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H39N3O7.C20H18S.C2H4O2/c1-15(13-20(30)34-24(5,6)7)26-18(28)14-25-22(32)17(27-21(31)16-9-8-10-16)11-12-19(29)33-23(2,3)4;1-21-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19;1-4-2-3/h9,15,17H,8,10-14H2,1-7H3,(H,25,32)(H,26,28)(H,27,31);2-16H,1H3;2H,1H3
• InChIKey: TXRPWDCIOJODRH-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 166.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	832.07
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(cyclobutene-1-carbonylamino)-5-[[2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoate;methyl formate;[methylsulfanyl(diphenyl)methyl]benzene?

The IUPAC name of tert-butyl 4-(cyclobutene-1-carbonylamino)-5-[[2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoate;methyl formate;[methylsulfanyl(diphenyl)methyl]benzene (CID 143625365) is tert-butyl 4-(cyclobutene-1-carbonylamino)-5-[[2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoate;methyl formate;[methylsulfanyl(diphenyl)methyl]benzene.

What is the SMILES notation for tert-butyl 4-(cyclobutene-1-carbonylamino)-5-[[2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoate;methyl formate;[methylsulfanyl(diphenyl)methyl]benzene?

The canonical SMILES for tert-butyl 4-(cyclobutene-1-carbonylamino)-5-[[2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoate;methyl formate;[methylsulfanyl(diphenyl)methyl]benzene is CC(CC(=O)OC(C)(C)C)NC(=O)CNC(=O)C(CCC(=O)OC(C)(C)C)NC(=O)C1=CCC1.COC=O.CSC(c1ccccc1)(c1ccccc1)c1ccccc1.

What is the InChIKey of tert-butyl 4-(cyclobutene-1-carbonylamino)-5-[[2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoate;methyl formate;[methylsulfanyl(diphenyl)methyl]benzene?

The InChIKey is TXRPWDCIOJODRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N3O7.C20H18S.C2H4O2/c1-15(13-20(30)34-24(5,6)7)26-18(28)14-25-22(32)17(27-21(31)16-9-8-10-16)11-12-19(29)33-23(2,3)4;1-21-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19;1-4-2-3/h9,15,17H,8,10-14H2,1-7H3,(H,25,32)(H,26,28)(H,27,31);2-16H,1H3;2H,1H3.

What are the key properties of tert-butyl 4-(cyclobutene-1-carbonylamino)-5-[[2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoate;methyl formate;[methylsulfanyl(diphenyl)methyl]benzene?

tert-butyl 4-(cyclobutene-1-carbonylamino)-5-[[2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoate;methyl formate;[methylsulfanyl(diphenyl)methyl]benzene has a molecular weight of 832.07 g/mol, XLogP of 6.80, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(cyclobutene-1-carbonylamino)-5-[[2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoate;methyl formate;[methylsulfanyl(diphenyl)methyl]benzene is sourced from PubChem (CID 143625365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).