methyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2S)-2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

C55H59F4N9O7 — CID 155518802

IUPACmethyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2S)-2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)O[C@@H](c2ccccc2)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C5CCC(F)(F)CC5)[nH]4)ccc32)[nH]1)C1CCC(F)(F)CC1
InChIInChI=1S/C55H59F4N9O7/c1-73-52(71)64-45(31-16-20-54(56,57)21-17-31)49(69)66-24-6-10-41(66)47-60-29-38(62-47)34-13-15-40-36(26-34)27-43-37-14-12-35(28-44(37)75-51(68(40)43)33-8-4-3-5-9-33)39-30-61-48(63-39)42-11-7-25-67(42)50(70)46(65-53(72)74-2)32-18-22-55(58,59)23-19-32/h3-5,8-9,12-15,26-32,41-42,45-46,51H,6-7,10-11,16-25H2,1-2H3,(H,60,62)(H,61,63)(H,64,71)(H,65,72)/t41-,42-,45-,46-,51-/m0/s1
InChIKeyLOHFRFSEVRICLJ-IDSAOJPSSA-N
MW1034.12 g/mol
LogP10.45
Rot. Bonds11

About methyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2S)-2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

methyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2S)-2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 155518802) has the molecular formula C55H59F4N9O7 and a molecular weight of 1034.12 g/mol. Its IUPAC name is methyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2S)-2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2S)-2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
PubChem CID155518802
Molecular FormulaC55H59F4N9O7
Molecular Weight1034.12 g/mol
Exact Mass1033.45
IUPAC Namemethyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2S)-2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)O[C@@H](c2ccccc2)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C5CCC(F)(F)CC5)[nH]4)ccc32)[nH]1)C1CCC(F)(F)CC1
InChIInChI=1S/C55H59F4N9O7/c1-73-52(71)64-45(31-16-20-54(56,57)21-17-31)49(69)66-24-6-10-41(66)47-60-29-38(62-47)34-13-15-40-36(26-34)27-43-37-14-12-35(28-44(37)75-51(68(40)43)33-8-4-3-5-9-33)39-30-61-48(63-39)42-11-7-25-67(42)50(70)46(65-53(72)74-2)32-18-22-55(58,59)23-19-32/h3-5,8-9,12-15,26-32,41-42,45-46,51H,6-7,10-11,16-25H2,1-2H3,(H,60,62)(H,61,63)(H,64,71)(H,65,72)/t41-,42-,45-,46-,51-/m0/s1
InChIKeyLOHFRFSEVRICLJ-IDSAOJPSSA-N
XLogP10.45
TPSA188.80 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001034.12
LogP ≤ 510.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze methyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2S)-2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2S)-2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?
The IUPAC name of methyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2S)-2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (CID 155518802) is methyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2S)-2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for methyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2S)-2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?
The canonical SMILES for methyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2S)-2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)O[C@@H](c2ccccc2)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C5CCC(F)(F)CC5)[nH]4)ccc32)[nH]1)C1CCC(F)(F)CC1.
What is the InChIKey of methyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2S)-2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?
The InChIKey is LOHFRFSEVRICLJ-IDSAOJPSSA-N. The full InChI is InChI=1S/C55H59F4N9O7/c1-73-52(71)64-45(31-16-20-54(56,57)21-17-31)49(69)66-24-6-10-41(66)47-60-29-38(62-47)34-13-15-40-36(26-34)27-43-37-14-12-35(28-44(37)75-51(68(40)43)33-8-4-3-5-9-33)39-30-61-48(63-39)42-11-7-25-67(42)50(70)46(65-53(72)74-2)32-18-22-55(58,59)23-19-32/h3-5,8-9,12-15,26-32,41-42,45-46,51H,6-7,10-11,16-25H2,1-2H3,(H,60,62)(H,61,63)(H,64,71)(H,65,72)/t41-,42-,45-,46-,51-/m0/s1.
What are the key properties of methyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2S)-2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?
methyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2S)-2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 1034.12 g/mol, XLogP of 10.45, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2S)-2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 155518802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).