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

C45H54N8O8 — CID 130296695

IUPACmethyl N-[(2S)-1-[(2S)-2-[5-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5-methyl-5,11-dihydrochromeno[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)OC(C)C2=C3COc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc32)[nH]1)C(C)C
InChIInChI=1S/C45H54N8O8/c1-23(2)38(50-44(56)58-6)42(54)52-16-8-10-33(52)40-46-20-31(48-40)26-13-15-29-35(18-26)60-22-30-28-14-12-27(19-36(28)61-25(5)37(29)30)32-21-47-41(49-32)34-11-9-17-53(34)43(55)39(24(3)4)51-45(57)59-7/h12-15,18-21,23-25,33-34,38-39H,8-11,16-17,22H2,1-7H3,(H,46,48)(H,47,49)(H,50,56)(H,51,57)/t25?,33-,34-,38-,39-/m0/s1
InChIKeyKHKLKNKMNXALHK-WUXHEVFQSA-N
MW834.98 g/mol
LogP6.64
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-methyl-5,11-dihydrochromeno[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-methyl-5,11-dihydrochromeno[4,3-c]chromen-8-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 130296695) has the molecular formula C45H54N8O8 and a molecular weight of 834.98 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-methyl-5,11-dihydrochromeno[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-methyl-5,11-dihydrochromeno[4,3-c]chromen-8-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID130296695
Molecular FormulaC45H54N8O8
Molecular Weight834.98 g/mol
Exact Mass834.41
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-methyl-5,11-dihydrochromeno[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)OC(C)C2=C3COc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc32)[nH]1)C(C)C
InChIInChI=1S/C45H54N8O8/c1-23(2)38(50-44(56)58-6)42(54)52-16-8-10-33(52)40-46-20-31(48-40)26-13-15-29-35(18-26)60-22-30-28-14-12-27(19-36(28)61-25(5)37(29)30)32-21-47-41(49-32)34-11-9-17-53(34)43(55)39(24(3)4)51-45(57)59-7/h12-15,18-21,23-25,33-34,38-39H,8-11,16-17,22H2,1-7H3,(H,46,48)(H,47,49)(H,50,56)(H,51,57)/t25?,33-,34-,38-,39-/m0/s1
InChIKeyKHKLKNKMNXALHK-WUXHEVFQSA-N
XLogP6.64
TPSA193.10 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.98
LogP ≤ 56.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', '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-methyl-5,11-dihydrochromeno[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-methyl-5,11-dihydrochromeno[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-methyl-5,11-dihydrochromeno[4,3-c]chromen-8-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 130296695) 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-methyl-5,11-dihydrochromeno[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-methyl-5,11-dihydrochromeno[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-methyl-5,11-dihydrochromeno[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)OC(C)C2=C3COc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc32)[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-methyl-5,11-dihydrochromeno[4,3-c]chromen-8-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is KHKLKNKMNXALHK-WUXHEVFQSA-N. The full InChI is InChI=1S/C45H54N8O8/c1-23(2)38(50-44(56)58-6)42(54)52-16-8-10-33(52)40-46-20-31(48-40)26-13-15-29-35(18-26)60-22-30-28-14-12-27(19-36(28)61-25(5)37(29)30)32-21-47-41(49-32)34-11-9-17-53(34)43(55)39(24(3)4)51-45(57)59-7/h12-15,18-21,23-25,33-34,38-39H,8-11,16-17,22H2,1-7H3,(H,46,48)(H,47,49)(H,50,56)(H,51,57)/t25?,33-,34-,38-,39-/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-methyl-5,11-dihydrochromeno[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-methyl-5,11-dihydrochromeno[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 834.98 g/mol, XLogP of 6.64, 10 rotatable bonds, 4 hydrogen bond donors, and 10 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-methyl-5,11-dihydrochromeno[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 130296695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).