methyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2S)-2-cyclohexyl-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

C55H63N9O7 — CID 155543168

IUPACmethyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2S)-2-cyclohexyl-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)C5CCCCC5)[nH]4)ccc32)[nH]1)C1CCCCC1
InChIInChI=1S/C55H63N9O7/c1-69-54(67)60-47(33-14-6-3-7-15-33)51(65)62-26-12-20-43(62)49-56-31-40(58-49)36-23-25-42-38(28-36)29-45-39-24-22-37(30-46(39)71-53(64(42)45)35-18-10-5-11-19-35)41-32-57-50(59-41)44-21-13-27-63(44)52(66)48(61-55(68)70-2)34-16-8-4-9-17-34/h5,10-11,18-19,22-25,28-34,43-44,47-48,53H,3-4,6-9,12-17,20-21,26-27H2,1-2H3,(H,56,58)(H,57,59)(H,60,67)(H,61,68)/t43-,44-,47-,48-,53-/m0/s1
InChIKeyGOWJHHWFRAKRKP-PDYDRCESSA-N
MW962.16 g/mol
LogP9.96
Rot. Bonds11

About methyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2S)-2-cyclohexyl-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-cyclohexyl-2-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2S)-2-cyclohexyl-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 155543168) has the molecular formula C55H63N9O7 and a molecular weight of 962.16 g/mol. Its IUPAC name is methyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2S)-2-cyclohexyl-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-cyclohexyl-2-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2S)-2-cyclohexyl-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 CID155543168
Molecular FormulaC55H63N9O7
Molecular Weight962.16 g/mol
Exact Mass961.49
IUPAC Namemethyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2S)-2-cyclohexyl-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)C5CCCCC5)[nH]4)ccc32)[nH]1)C1CCCCC1
InChIInChI=1S/C55H63N9O7/c1-69-54(67)60-47(33-14-6-3-7-15-33)51(65)62-26-12-20-43(62)49-56-31-40(58-49)36-23-25-42-38(28-36)29-45-39-24-22-37(30-46(39)71-53(64(42)45)35-18-10-5-11-19-35)41-32-57-50(59-41)44-21-13-27-63(44)52(66)48(61-55(68)70-2)34-16-8-4-9-17-34/h5,10-11,18-19,22-25,28-34,43-44,47-48,53H,3-4,6-9,12-17,20-21,26-27H2,1-2H3,(H,56,58)(H,57,59)(H,60,67)(H,61,68)/t43-,44-,47-,48-,53-/m0/s1
InChIKeyGOWJHHWFRAKRKP-PDYDRCESSA-N
XLogP9.96
TPSA188.80 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500962.16
LogP ≤ 59.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze methyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2S)-2-cyclohexyl-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-cyclohexyl-2-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2S)-2-cyclohexyl-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-cyclohexyl-2-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2S)-2-cyclohexyl-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 155543168) is methyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2S)-2-cyclohexyl-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-cyclohexyl-2-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2S)-2-cyclohexyl-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-cyclohexyl-2-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2S)-2-cyclohexyl-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)C5CCCCC5)[nH]4)ccc32)[nH]1)C1CCCCC1.
What is the InChIKey of methyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2S)-2-cyclohexyl-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 GOWJHHWFRAKRKP-PDYDRCESSA-N. The full InChI is InChI=1S/C55H63N9O7/c1-69-54(67)60-47(33-14-6-3-7-15-33)51(65)62-26-12-20-43(62)49-56-31-40(58-49)36-23-25-42-38(28-36)29-45-39-24-22-37(30-46(39)71-53(64(42)45)35-18-10-5-11-19-35)41-32-57-50(59-41)44-21-13-27-63(44)52(66)48(61-55(68)70-2)34-16-8-4-9-17-34/h5,10-11,18-19,22-25,28-34,43-44,47-48,53H,3-4,6-9,12-17,20-21,26-27H2,1-2H3,(H,56,58)(H,57,59)(H,60,67)(H,61,68)/t43-,44-,47-,48-,53-/m0/s1.
What are the key properties of methyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2S)-2-cyclohexyl-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-cyclohexyl-2-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2S)-2-cyclohexyl-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 962.16 g/mol, XLogP of 9.96, 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-cyclohexyl-2-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2S)-2-cyclohexyl-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 155543168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).