methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[(2S)-1-[(4S,7S)-7-(methoxycarbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C43H53N9O9 — CID 71609975

About methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[(2S)-1-[(4S,7S)-7-(methoxycarbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[(2S)-1-[(4S,7S)-7-(methoxycarbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 71609975) has the molecular formula C43H53N9O9 and a molecular weight of 839.95 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[(2S)-1-[(4S,7S)-7-(methoxycarbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[(2S)-1-[(4S,7S)-7-(methoxycarbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 71609975
• Molecular Formula: C43H53N9O9
• Molecular Weight: 839.95 g/mol
• Exact Mass: 839.40
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[(2S)-1-[(4S,7S)-7-(methoxycarbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H]1CCC(=O)N2CCC[C@@H](C(=O)N3CCC[C@H]3C(=O)Nc3ccc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4)cc3)N2C1=O
• InChI: InChI=1S/C43H53N9O9/c1-25(2)36(48-43(59)61-4)41(57)49-21-5-8-32(49)37-44-24-31(46-37)28-13-11-26(12-14-28)27-15-17-29(18-16-27)45-38(54)33-9-6-22-50(33)40(56)34-10-7-23-51-35(53)20-19-30(39(55)52(34)51)47-42(58)60-3/h11-18,24-25,30,32-34,36H,5-10,19-23H2,1-4H3,(H,44,46)(H,45,54)(H,47,58)(H,48,59)/t30-,32-,33-,34-,36-/m0/s1
• InChIKey: QOBLVUKHDXHYJE-CSCVNYBGSA-N
• XLogP: 3.97
• TPSA: 215.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	839.95
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[(2S)-1-[(4S,7S)-7-(methoxycarbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[(2S)-1-[(4S,7S)-7-(methoxycarbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 71609975) is methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[(2S)-1-[(4S,7S)-7-(methoxycarbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[(2S)-1-[(4S,7S)-7-(methoxycarbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[(2S)-1-[(4S,7S)-7-(methoxycarbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H]1CCC(=O)N2CCC[C@@H](C(=O)N3CCC[C@H]3C(=O)Nc3ccc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4)cc3)N2C1=O.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[(2S)-1-[(4S,7S)-7-(methoxycarbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is QOBLVUKHDXHYJE-CSCVNYBGSA-N. The full InChI is InChI=1S/C43H53N9O9/c1-25(2)36(48-43(59)61-4)41(57)49-21-5-8-32(49)37-44-24-31(46-37)28-13-11-26(12-14-28)27-15-17-29(18-16-27)45-38(54)33-9-6-22-50(33)40(56)34-10-7-23-51-35(53)20-19-30(39(55)52(34)51)47-42(58)60-3/h11-18,24-25,30,32-34,36H,5-10,19-23H2,1-4H3,(H,44,46)(H,45,54)(H,47,58)(H,48,59)/t30-,32-,33-,34-,36-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[(2S)-1-[(4S,7S)-7-(methoxycarbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[(2S)-1-[(4S,7S)-7-(methoxycarbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 839.95 g/mol, XLogP of 3.97, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[(2S)-1-[(4S,7S)-7-(methoxycarbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 71609975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).