methyl N-[(2S)-1-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-(oxan-4-yl)propanoyl]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]-3-(oxan-4-yl)-1-oxopropan-2-yl]carbamate

C55H63N9O9 — CID 155550835

IUPACmethyl N-[(2S)-1-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-(oxan-4-yl)propanoyl]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]-3-(oxan-4-yl)-1-oxopropan-2-yl]carbamate
SMILESCOC(=O)N[C@@H](CC1CCOCC1)C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)O[C@@H](c2ccccc2)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](CC5CCOCC5)NC(=O)OC)[nH]4)ccc32)[nH]1
InChIInChI=1S/C55H63N9O9/c1-69-54(67)60-40(26-33-16-22-71-23-17-33)51(65)62-20-6-10-45(62)49-56-31-42(58-49)36-13-15-44-38(28-36)29-47-39-14-12-37(30-48(39)73-53(64(44)47)35-8-4-3-5-9-35)43-32-57-50(59-43)46-11-7-21-63(46)52(66)41(61-55(68)70-2)27-34-18-24-72-25-19-34/h3-5,8-9,12-15,28-34,40-41,45-46,53H,6-7,10-11,16-27H2,1-2H3,(H,56,58)(H,57,59)(H,60,67)(H,61,68)/t40-,41-,45-,46-,53-/m0/s1
InChIKeyYFBFHCXSKBKTAE-RCBJGJILSA-N
MW994.16 g/mol
LogP8.44
Rot. Bonds13

About methyl N-[(2S)-1-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-(oxan-4-yl)propanoyl]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]-3-(oxan-4-yl)-1-oxopropan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-(oxan-4-yl)propanoyl]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]-3-(oxan-4-yl)-1-oxopropan-2-yl]carbamate (PubChem CID 155550835) has the molecular formula C55H63N9O9 and a molecular weight of 994.16 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-(oxan-4-yl)propanoyl]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]-3-(oxan-4-yl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-(oxan-4-yl)propanoyl]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]-3-(oxan-4-yl)-1-oxopropan-2-yl]carbamate
PubChem CID155550835
Molecular FormulaC55H63N9O9
Molecular Weight994.16 g/mol
Exact Mass993.47
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-(oxan-4-yl)propanoyl]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]-3-(oxan-4-yl)-1-oxopropan-2-yl]carbamate
SMILESCOC(=O)N[C@@H](CC1CCOCC1)C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)O[C@@H](c2ccccc2)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](CC5CCOCC5)NC(=O)OC)[nH]4)ccc32)[nH]1
InChIInChI=1S/C55H63N9O9/c1-69-54(67)60-40(26-33-16-22-71-23-17-33)51(65)62-20-6-10-45(62)49-56-31-42(58-49)36-13-15-44-38(28-36)29-47-39-14-12-37(30-48(39)73-53(64(44)47)35-8-4-3-5-9-35)43-32-57-50(59-43)46-11-7-21-63(46)52(66)41(61-55(68)70-2)27-34-18-24-72-25-19-34/h3-5,8-9,12-15,28-34,40-41,45-46,53H,6-7,10-11,16-27H2,1-2H3,(H,56,58)(H,57,59)(H,60,67)(H,61,68)/t40-,41-,45-,46-,53-/m0/s1
InChIKeyYFBFHCXSKBKTAE-RCBJGJILSA-N
XLogP8.44
TPSA207.26 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500994.16
LogP ≤ 58.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze methyl N-[(2S)-1-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-(oxan-4-yl)propanoyl]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]-3-(oxan-4-yl)-1-oxopropan-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-[(6S)-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-(oxan-4-yl)propanoyl]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]-3-(oxan-4-yl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-(oxan-4-yl)propanoyl]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]-3-(oxan-4-yl)-1-oxopropan-2-yl]carbamate (CID 155550835) is methyl N-[(2S)-1-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-(oxan-4-yl)propanoyl]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]-3-(oxan-4-yl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-(oxan-4-yl)propanoyl]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]-3-(oxan-4-yl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-(oxan-4-yl)propanoyl]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]-3-(oxan-4-yl)-1-oxopropan-2-yl]carbamate is COC(=O)N[C@@H](CC1CCOCC1)C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)O[C@@H](c2ccccc2)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](CC5CCOCC5)NC(=O)OC)[nH]4)ccc32)[nH]1.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-(oxan-4-yl)propanoyl]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]-3-(oxan-4-yl)-1-oxopropan-2-yl]carbamate?
The InChIKey is YFBFHCXSKBKTAE-RCBJGJILSA-N. The full InChI is InChI=1S/C55H63N9O9/c1-69-54(67)60-40(26-33-16-22-71-23-17-33)51(65)62-20-6-10-45(62)49-56-31-42(58-49)36-13-15-44-38(28-36)29-47-39-14-12-37(30-48(39)73-53(64(44)47)35-8-4-3-5-9-35)43-32-57-50(59-43)46-11-7-21-63(46)52(66)41(61-55(68)70-2)27-34-18-24-72-25-19-34/h3-5,8-9,12-15,28-34,40-41,45-46,53H,6-7,10-11,16-27H2,1-2H3,(H,56,58)(H,57,59)(H,60,67)(H,61,68)/t40-,41-,45-,46-,53-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-(oxan-4-yl)propanoyl]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]-3-(oxan-4-yl)-1-oxopropan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-(oxan-4-yl)propanoyl]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]-3-(oxan-4-yl)-1-oxopropan-2-yl]carbamate has a molecular weight of 994.16 g/mol, XLogP of 8.44, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-(oxan-4-yl)propanoyl]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]-3-(oxan-4-yl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 155550835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).