methyl N-[(2S)-1-[(2S)-2-[5-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5-oxo-11H-chromeno[4,3-c]chromen-8-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C44H50N8O9 — CID 118183876

IUPACmethyl N-[(2S)-1-[(2S)-2-[5-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5-oxo-11H-chromeno[4,3-c]chromen-8-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]1c1ncc(-c2ccc3c(c2)OCc2c-3c(=O)oc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc23)[nH]1)C(C)C
InChIInChI=1S/C44H50N8O9/c1-22(2)36(49-43(56)58-5)40(53)51-15-7-9-31(51)38-45-19-29(47-38)24-12-14-27-33(17-24)60-21-28-26-13-11-25(18-34(26)61-42(55)35(27)28)30-20-46-39(48-30)32-10-8-16-52(32)41(54)37(23(3)4)50-44(57)59-6/h11-14,17-20,22-23,31-32,36-37H,7-10,15-16,21H2,1-6H3,(H,45,47)(H,46,48)(H,49,56)(H,50,57)/t31-,32-,36-,37-/m0/s1
InChIKeyZAOOLKWRLJLQRV-RFOOMBAZSA-N
MW834.93 g/mol
LogP6.22
Rot. Bonds10

About methyl N-[(2S)-1-[(2S)-2-[5-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5-oxo-11H-chromeno[4,3-c]chromen-8-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5-oxo-11H-chromeno[4,3-c]chromen-8-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 118183876) has the molecular formula C44H50N8O9 and a molecular weight of 834.93 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5-oxo-11H-chromeno[4,3-c]chromen-8-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-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5-oxo-11H-chromeno[4,3-c]chromen-8-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID118183876
Molecular FormulaC44H50N8O9
Molecular Weight834.93 g/mol
Exact Mass834.37
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[5-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5-oxo-11H-chromeno[4,3-c]chromen-8-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]1c1ncc(-c2ccc3c(c2)OCc2c-3c(=O)oc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc23)[nH]1)C(C)C
InChIInChI=1S/C44H50N8O9/c1-22(2)36(49-43(56)58-5)40(53)51-15-7-9-31(51)38-45-19-29(47-38)24-12-14-27-33(17-24)60-21-28-26-13-11-25(18-34(26)61-42(55)35(27)28)30-20-46-39(48-30)32-10-8-16-52(32)41(54)37(23(3)4)50-44(57)59-6/h11-14,17-20,22-23,31-32,36-37H,7-10,15-16,21H2,1-6H3,(H,45,47)(H,46,48)(H,49,56)(H,50,57)/t31-,32-,36-,37-/m0/s1
InChIKeyZAOOLKWRLJLQRV-RFOOMBAZSA-N
XLogP6.22
TPSA214.08 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500834.93
LogP ≤ 56.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze methyl N-[(2S)-1-[(2S)-2-[5-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5-oxo-11H-chromeno[4,3-c]chromen-8-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-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5-oxo-11H-chromeno[4,3-c]chromen-8-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-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5-oxo-11H-chromeno[4,3-c]chromen-8-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 118183876) is methyl N-[(2S)-1-[(2S)-2-[5-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5-oxo-11H-chromeno[4,3-c]chromen-8-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-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5-oxo-11H-chromeno[4,3-c]chromen-8-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-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5-oxo-11H-chromeno[4,3-c]chromen-8-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]1c1ncc(-c2ccc3c(c2)OCc2c-3c(=O)oc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc23)[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5-oxo-11H-chromeno[4,3-c]chromen-8-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is ZAOOLKWRLJLQRV-RFOOMBAZSA-N. The full InChI is InChI=1S/C44H50N8O9/c1-22(2)36(49-43(56)58-5)40(53)51-15-7-9-31(51)38-45-19-29(47-38)24-12-14-27-33(17-24)60-21-28-26-13-11-25(18-34(26)61-42(55)35(27)28)30-20-46-39(48-30)32-10-8-16-52(32)41(54)37(23(3)4)50-44(57)59-6/h11-14,17-20,22-23,31-32,36-37H,7-10,15-16,21H2,1-6H3,(H,45,47)(H,46,48)(H,49,56)(H,50,57)/t31-,32-,36-,37-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5-oxo-11H-chromeno[4,3-c]chromen-8-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S)-2-[5-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5-oxo-11H-chromeno[4,3-c]chromen-8-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 834.93 g/mol, XLogP of 6.22, 10 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-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5-oxo-11H-chromeno[4,3-c]chromen-8-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 118183876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).