tert-butyl N-[4-[4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]carbamoylamino]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenyl]carbamate

C55H58N12O5S2 — CID 59376882

About tert-butyl N-[4-[4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]carbamoylamino]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenyl]carbamate

tert-butyl N-[4-[4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]carbamoylamino]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenyl]carbamate (PubChem CID 59376882) has the molecular formula C55H58N12O5S2 and a molecular weight of 1031.28 g/mol. Its IUPAC name is tert-butyl N-[4-[4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]carbamoylamino]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]carbamoylamino]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenyl]carbamate
• PubChem CID: 59376882
• Molecular Formula: C55H58N12O5S2
• Molecular Weight: 1031.28 g/mol
• Exact Mass: 1030.41
• IUPAC Name: tert-butyl N-[4-[4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]carbamoylamino]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenyl]carbamate
• SMILES: CC(C)c1ccc2c(Nc3cc(NC(=O)Nc4ccc(Sc5ccc(NC(=O)OC(C)(C)C)cc5)c(Nc5ncnc6nc(C(C)C)ccc56)c4)ccc3Sc3ccc(NC(=O)OC(C)(C)C)cc3)ncnc2n1
• InChI: InChI=1S/C55H58N12O5S2/c1-31(2)41-23-21-39-47(64-41)56-29-58-49(39)66-43-27-35(15-25-45(43)73-37-17-11-33(12-18-37)62-52(69)71-54(5,6)7)60-51(68)61-36-16-26-46(74-38-19-13-34(14-20-38)63-53(70)72-55(8,9)10)44(28-36)67-50-40-22-24-42(32(3)4)65-48(40)57-30-59-50/h11-32H,1-10H3,(H,62,69)(H,63,70)(H2,60,61,68)(H,56,58,64,66)(H,57,59,65,67)
• InChIKey: JIAVTYMGEOXTLN-UHFFFAOYSA-N
• XLogP: 14.74
• TPSA: 219.19 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1031.28
LogP ≤ 5	14.74
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]carbamoylamino]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenyl]carbamate?

The IUPAC name of tert-butyl N-[4-[4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]carbamoylamino]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenyl]carbamate (CID 59376882) is tert-butyl N-[4-[4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]carbamoylamino]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]carbamoylamino]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]carbamoylamino]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenyl]carbamate is CC(C)c1ccc2c(Nc3cc(NC(=O)Nc4ccc(Sc5ccc(NC(=O)OC(C)(C)C)cc5)c(Nc5ncnc6nc(C(C)C)ccc56)c4)ccc3Sc3ccc(NC(=O)OC(C)(C)C)cc3)ncnc2n1.

What is the InChIKey of tert-butyl N-[4-[4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]carbamoylamino]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenyl]carbamate?

The InChIKey is JIAVTYMGEOXTLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H58N12O5S2/c1-31(2)41-23-21-39-47(64-41)56-29-58-49(39)66-43-27-35(15-25-45(43)73-37-17-11-33(12-18-37)62-52(69)71-54(5,6)7)60-51(68)61-36-16-26-46(74-38-19-13-34(14-20-38)63-53(70)72-55(8,9)10)44(28-36)67-50-40-22-24-42(32(3)4)65-48(40)57-30-59-50/h11-32H,1-10H3,(H,62,69)(H,63,70)(H2,60,61,68)(H,56,58,64,66)(H,57,59,65,67).

What are the key properties of tert-butyl N-[4-[4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]carbamoylamino]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenyl]carbamate?

tert-butyl N-[4-[4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]carbamoylamino]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenyl]carbamate has a molecular weight of 1031.28 g/mol, XLogP of 14.74, 14 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]carbamoylamino]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenyl]carbamate is sourced from PubChem (CID 59376882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).