methyl N-[(2S)-1-[(2S)-2-[7-[2-[(6R)-1-amino-6-(methoxyamino)-7-methyloctan-4-yl]-3H-benzo[e]benzimidazol-7-yl]-4,5-dihydro-3H-furo[2,3-e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C41H54N8O5 — CID 118066760

IUPACmethyl N-[(2S)-1-[(2S)-2-[7-[2-[(6R)-1-amino-6-(methoxyamino)-7-methyloctan-4-yl]-3H-benzo[e]benzimidazol-7-yl]-4,5-dihydro-3H-furo[2,3-e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCON[C@H](CC(CCCN)c1nc2c(ccc3cc(-c4cc5c(o4)-c4nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c4CC5)ccc32)[nH]1)C(C)C
InChIInChI=1S/C41H54N8O5/c1-22(2)31(48-53-6)20-27(9-7-17-42)38-43-29-15-12-24-19-25(11-14-28(24)35(29)45-38)33-21-26-13-16-30-36(37(26)54-33)46-39(44-30)32-10-8-18-49(32)40(50)34(23(3)4)47-41(51)52-5/h11-12,14-15,19,21-23,27,31-32,34,48H,7-10,13,16-18,20,42H2,1-6H3,(H,43,45)(H,44,46)(H,47,51)/t27?,31-,32+,34+/m1/s1
InChIKeyWGSASNSFOJBMRS-YFIRVKHKSA-N
MW738.93 g/mol
LogP6.90
Rot. Bonds14

About methyl N-[(2S)-1-[(2S)-2-[7-[2-[(6R)-1-amino-6-(methoxyamino)-7-methyloctan-4-yl]-3H-benzo[e]benzimidazol-7-yl]-4,5-dihydro-3H-furo[2,3-e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[7-[2-[(6R)-1-amino-6-(methoxyamino)-7-methyloctan-4-yl]-3H-benzo[e]benzimidazol-7-yl]-4,5-dihydro-3H-furo[2,3-e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 118066760) has the molecular formula C41H54N8O5 and a molecular weight of 738.93 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[7-[2-[(6R)-1-amino-6-(methoxyamino)-7-methyloctan-4-yl]-3H-benzo[e]benzimidazol-7-yl]-4,5-dihydro-3H-furo[2,3-e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S)-2-[7-[2-[(6R)-1-amino-6-(methoxyamino)-7-methyloctan-4-yl]-3H-benzo[e]benzimidazol-7-yl]-4,5-dihydro-3H-furo[2,3-e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID118066760
Molecular FormulaC41H54N8O5
Molecular Weight738.93 g/mol
Exact Mass738.42
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[7-[2-[(6R)-1-amino-6-(methoxyamino)-7-methyloctan-4-yl]-3H-benzo[e]benzimidazol-7-yl]-4,5-dihydro-3H-furo[2,3-e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCON[C@H](CC(CCCN)c1nc2c(ccc3cc(-c4cc5c(o4)-c4nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c4CC5)ccc32)[nH]1)C(C)C
InChIInChI=1S/C41H54N8O5/c1-22(2)31(48-53-6)20-27(9-7-17-42)38-43-29-15-12-24-19-25(11-14-28(24)35(29)45-38)33-21-26-13-16-30-36(37(26)54-33)46-39(44-30)32-10-8-18-49(32)40(50)34(23(3)4)47-41(51)52-5/h11-12,14-15,19,21-23,27,31-32,34,48H,7-10,13,16-18,20,42H2,1-6H3,(H,43,45)(H,44,46)(H,47,51)/t27?,31-,32+,34+/m1/s1
InChIKeyWGSASNSFOJBMRS-YFIRVKHKSA-N
XLogP6.90
TPSA176.42 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.93
LogP ≤ 56.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl N-[(2S)-1-[(2S)-2-[7-[2-[(6R)-1-amino-6-(methoxyamino)-7-methyloctan-4-yl]-3H-benzo[e]benzimidazol-7-yl]-4,5-dihydro-3H-furo[2,3-e]benzimidazol-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-[7-[2-[(6R)-1-amino-6-(methoxyamino)-7-methyloctan-4-yl]-3H-benzo[e]benzimidazol-7-yl]-4,5-dihydro-3H-furo[2,3-e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[7-[2-[(6R)-1-amino-6-(methoxyamino)-7-methyloctan-4-yl]-3H-benzo[e]benzimidazol-7-yl]-4,5-dihydro-3H-furo[2,3-e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 118066760) is methyl N-[(2S)-1-[(2S)-2-[7-[2-[(6R)-1-amino-6-(methoxyamino)-7-methyloctan-4-yl]-3H-benzo[e]benzimidazol-7-yl]-4,5-dihydro-3H-furo[2,3-e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[7-[2-[(6R)-1-amino-6-(methoxyamino)-7-methyloctan-4-yl]-3H-benzo[e]benzimidazol-7-yl]-4,5-dihydro-3H-furo[2,3-e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[7-[2-[(6R)-1-amino-6-(methoxyamino)-7-methyloctan-4-yl]-3H-benzo[e]benzimidazol-7-yl]-4,5-dihydro-3H-furo[2,3-e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CON[C@H](CC(CCCN)c1nc2c(ccc3cc(-c4cc5c(o4)-c4nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c4CC5)ccc32)[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[7-[2-[(6R)-1-amino-6-(methoxyamino)-7-methyloctan-4-yl]-3H-benzo[e]benzimidazol-7-yl]-4,5-dihydro-3H-furo[2,3-e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is WGSASNSFOJBMRS-YFIRVKHKSA-N. The full InChI is InChI=1S/C41H54N8O5/c1-22(2)31(48-53-6)20-27(9-7-17-42)38-43-29-15-12-24-19-25(11-14-28(24)35(29)45-38)33-21-26-13-16-30-36(37(26)54-33)46-39(44-30)32-10-8-18-49(32)40(50)34(23(3)4)47-41(51)52-5/h11-12,14-15,19,21-23,27,31-32,34,48H,7-10,13,16-18,20,42H2,1-6H3,(H,43,45)(H,44,46)(H,47,51)/t27?,31-,32+,34+/m1/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[7-[2-[(6R)-1-amino-6-(methoxyamino)-7-methyloctan-4-yl]-3H-benzo[e]benzimidazol-7-yl]-4,5-dihydro-3H-furo[2,3-e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S)-2-[7-[2-[(6R)-1-amino-6-(methoxyamino)-7-methyloctan-4-yl]-3H-benzo[e]benzimidazol-7-yl]-4,5-dihydro-3H-furo[2,3-e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 738.93 g/mol, XLogP of 6.90, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S)-2-[7-[2-[(6R)-1-amino-6-(methoxyamino)-7-methyloctan-4-yl]-3H-benzo[e]benzimidazol-7-yl]-4,5-dihydro-3H-furo[2,3-e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 118066760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).