tert-butyl N-[(2S)-1-[[(2S)-1-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-7-yl-4,5-dihydropyridazin-1-yl]hexylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C46H57N9O6 — CID 139370383

About tert-butyl N-[(2S)-1-[[(2S)-1-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-7-yl-4,5-dihydropyridazin-1-yl]hexylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(2S)-1-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-7-yl-4,5-dihydropyridazin-1-yl]hexylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 139370383) has the molecular formula C46H57N9O6 and a molecular weight of 832.02 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S)-1-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-7-yl-4,5-dihydropyridazin-1-yl]hexylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[(2S)-1-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-7-yl-4,5-dihydropyridazin-1-yl]hexylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 139370383
• Molecular Formula: C46H57N9O6
• Molecular Weight: 832.02 g/mol
• Exact Mass: 831.44
• IUPAC Name: tert-butyl N-[(2S)-1-[[(2S)-1-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-7-yl-4,5-dihydropyridazin-1-yl]hexylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)NCCCCCCN1N=C(c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)CC(c2ccc3cccnc3c2)C1=O
• InChI: InChI=1S/C46H57N9O6/c1-29(2)40(52-45(60)61-46(4,5)6)42(57)50-30(3)41(56)49-20-9-7-8-10-23-55-43(58)37(33-14-13-31-12-11-21-48-38(31)24-33)25-39(53-55)32-15-17-36(18-16-32)51-44(59)54-27-34-19-22-47-26-35(34)28-54/h11-19,21-22,24,26,29-30,37,40H,7-10,20,23,25,27-28H2,1-6H3,(H,49,56)(H,50,57)(H,51,59)(H,52,60)/t30-,37?,40-/m0/s1
• InChIKey: RATCEPKDIIHREN-FSXQQOLDSA-N
• XLogP: 6.63
• TPSA: 187.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	832.02
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-7-yl-4,5-dihydropyridazin-1-yl]hexylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-7-yl-4,5-dihydropyridazin-1-yl]hexylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 139370383) is tert-butyl N-[(2S)-1-[[(2S)-1-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-7-yl-4,5-dihydropyridazin-1-yl]hexylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2S)-1-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-7-yl-4,5-dihydropyridazin-1-yl]hexylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S)-1-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-7-yl-4,5-dihydropyridazin-1-yl]hexylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)NCCCCCCN1N=C(c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)CC(c2ccc3cccnc3c2)C1=O.

What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S)-1-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-7-yl-4,5-dihydropyridazin-1-yl]hexylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is RATCEPKDIIHREN-FSXQQOLDSA-N. The full InChI is InChI=1S/C46H57N9O6/c1-29(2)40(52-45(60)61-46(4,5)6)42(57)50-30(3)41(56)49-20-9-7-8-10-23-55-43(58)37(33-14-13-31-12-11-21-48-38(31)24-33)25-39(53-55)32-15-17-36(18-16-32)51-44(59)54-27-34-19-22-47-26-35(34)28-54/h11-19,21-22,24,26,29-30,37,40H,7-10,20,23,25,27-28H2,1-6H3,(H,49,56)(H,50,57)(H,51,59)(H,52,60)/t30-,37?,40-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[(2S)-1-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-7-yl-4,5-dihydropyridazin-1-yl]hexylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[[(2S)-1-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-7-yl-4,5-dihydropyridazin-1-yl]hexylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 832.02 g/mol, XLogP of 6.63, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[(2S)-1-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-7-yl-4,5-dihydropyridazin-1-yl]hexylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 139370383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).