methyl N-[(2S)-1-[(2S)-2-[5-[(1S)-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]-1-phenyl-3,4-dihydro-1H-[1,3]oxazino[3,4-a]indol-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C45H57N9O7 — CID 135177177

IUPACmethyl N-[(2S)-1-[(2S)-2-[5-[(1S)-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]-1-phenyl-3,4-dihydro-1H-[1,3]oxazino[3,4-a]indol-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NCC(C2Cc3cc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)ccc4n3[C@H](c3ccccc3)O2)N1)C(C)C
InChIInChI=1S/C45H57N9O7/c1-25(2)37(50-44(57)59-5)41(55)52-18-10-14-34(52)39-46-23-31(48-39)28-16-17-33-29(20-28)21-30-22-36(61-43(54(30)33)27-12-8-7-9-13-27)32-24-47-40(49-32)35-15-11-19-53(35)42(56)38(26(3)4)51-45(58)60-6/h7-9,12-13,16-17,20-21,23,25-26,32,34-38,43H,10-11,14-15,18-19,22,24H2,1-6H3,(H,46,48)(H,47,49)(H,50,57)(H,51,58)/t32?,34-,35-,36?,37-,38-,43-/m0/s1
InChIKeyOUSZDQJXYDCQMG-IHDWAXDVSA-N
MW836.01 g/mol
LogP5.31
Rot. Bonds11

About methyl N-[(2S)-1-[(2S)-2-[5-[(1S)-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]-1-phenyl-3,4-dihydro-1H-[1,3]oxazino[3,4-a]indol-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[(1S)-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]-1-phenyl-3,4-dihydro-1H-[1,3]oxazino[3,4-a]indol-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 135177177) has the molecular formula C45H57N9O7 and a molecular weight of 836.01 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[(1S)-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]-1-phenyl-3,4-dihydro-1H-[1,3]oxazino[3,4-a]indol-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S)-2-[5-[(1S)-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]-1-phenyl-3,4-dihydro-1H-[1,3]oxazino[3,4-a]indol-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID135177177
Molecular FormulaC45H57N9O7
Molecular Weight836.01 g/mol
Exact Mass835.44
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[5-[(1S)-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]-1-phenyl-3,4-dihydro-1H-[1,3]oxazino[3,4-a]indol-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NCC(C2Cc3cc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)ccc4n3[C@H](c3ccccc3)O2)N1)C(C)C
InChIInChI=1S/C45H57N9O7/c1-25(2)37(50-44(57)59-5)41(55)52-18-10-14-34(52)39-46-23-31(48-39)28-16-17-33-29(20-28)21-30-22-36(61-43(54(30)33)27-12-8-7-9-13-27)32-24-47-40(49-32)35-15-11-19-53(35)42(56)38(26(3)4)51-45(58)60-6/h7-9,12-13,16-17,20-21,23,25-26,32,34-38,43H,10-11,14-15,18-19,22,24H2,1-6H3,(H,46,48)(H,47,49)(H,50,57)(H,51,58)/t32?,34-,35-,36?,37-,38-,43-/m0/s1
InChIKeyOUSZDQJXYDCQMG-IHDWAXDVSA-N
XLogP5.31
TPSA184.51 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500836.01
LogP ≤ 55.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze methyl N-[(2S)-1-[(2S)-2-[5-[(1S)-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]-1-phenyl-3,4-dihydro-1H-[1,3]oxazino[3,4-a]indol-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[(1S)-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]-1-phenyl-3,4-dihydro-1H-[1,3]oxazino[3,4-a]indol-7-yl]-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-[(1S)-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]-1-phenyl-3,4-dihydro-1H-[1,3]oxazino[3,4-a]indol-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 135177177) is methyl N-[(2S)-1-[(2S)-2-[5-[(1S)-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]-1-phenyl-3,4-dihydro-1H-[1,3]oxazino[3,4-a]indol-7-yl]-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-[(1S)-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]-1-phenyl-3,4-dihydro-1H-[1,3]oxazino[3,4-a]indol-7-yl]-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-[(1S)-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]-1-phenyl-3,4-dihydro-1H-[1,3]oxazino[3,4-a]indol-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NCC(C2Cc3cc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)ccc4n3[C@H](c3ccccc3)O2)N1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[(1S)-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]-1-phenyl-3,4-dihydro-1H-[1,3]oxazino[3,4-a]indol-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is OUSZDQJXYDCQMG-IHDWAXDVSA-N. The full InChI is InChI=1S/C45H57N9O7/c1-25(2)37(50-44(57)59-5)41(55)52-18-10-14-34(52)39-46-23-31(48-39)28-16-17-33-29(20-28)21-30-22-36(61-43(54(30)33)27-12-8-7-9-13-27)32-24-47-40(49-32)35-15-11-19-53(35)42(56)38(26(3)4)51-45(58)60-6/h7-9,12-13,16-17,20-21,23,25-26,32,34-38,43H,10-11,14-15,18-19,22,24H2,1-6H3,(H,46,48)(H,47,49)(H,50,57)(H,51,58)/t32?,34-,35-,36?,37-,38-,43-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[(1S)-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]-1-phenyl-3,4-dihydro-1H-[1,3]oxazino[3,4-a]indol-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S)-2-[5-[(1S)-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]-1-phenyl-3,4-dihydro-1H-[1,3]oxazino[3,4-a]indol-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 836.01 g/mol, XLogP of 5.31, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S)-2-[5-[(1S)-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]-1-phenyl-3,4-dihydro-1H-[1,3]oxazino[3,4-a]indol-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 135177177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).