methyl N-[(2S)-1-[(2S,4S)-2-[7-[2-[(2S,4S)-1-[(2S)-2,3-dimethylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-benzo[e]indol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-ethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C47H56N6O4 — CID 147047131

IUPACmethyl N-[(2S)-1-[(2S,4S)-2-[7-[2-[(2S,4S)-1-[(2S)-2,3-dimethylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-benzo[e]indol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-ethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC[C@H]1C[C@@H](c2nc3c(ccc4cc(-c5ccc6c7c(ccc6c5)N=C([C@@H]5C[C@H](C)CN5C(=O)[C@@H](C)C(C)C)C7)ccc43)[nH]2)N(C(=O)[C@@H](NC(=O)OC)C(C)C)C1
InChIInChI=1S/C47H56N6O4/c1-9-29-19-41(53(24-29)46(55)42(26(4)5)51-47(56)57-8)44-49-38-17-13-33-21-31(11-15-35(33)43(38)50-44)30-10-14-34-32(20-30)12-16-37-36(34)22-39(48-37)40-18-27(6)23-52(40)45(54)28(7)25(2)3/h10-17,20-21,25-29,40-42H,9,18-19,22-24H2,1-8H3,(H,49,50)(H,51,56)/t27-,28-,29-,40-,41-,42-/m0/s1
InChIKeyBAPFXSCLJGGBEL-CXRAGLDRSA-N
MW769.00 g/mol
LogP9.37
Rot. Bonds9

About methyl N-[(2S)-1-[(2S,4S)-2-[7-[2-[(2S,4S)-1-[(2S)-2,3-dimethylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-benzo[e]indol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-ethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S,4S)-2-[7-[2-[(2S,4S)-1-[(2S)-2,3-dimethylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-benzo[e]indol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-ethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 147047131) has the molecular formula C47H56N6O4 and a molecular weight of 769.00 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S,4S)-2-[7-[2-[(2S,4S)-1-[(2S)-2,3-dimethylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-benzo[e]indol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-ethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S,4S)-2-[7-[2-[(2S,4S)-1-[(2S)-2,3-dimethylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-benzo[e]indol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-ethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID147047131
Molecular FormulaC47H56N6O4
Molecular Weight769.00 g/mol
Exact Mass768.44
IUPAC Namemethyl N-[(2S)-1-[(2S,4S)-2-[7-[2-[(2S,4S)-1-[(2S)-2,3-dimethylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-benzo[e]indol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-ethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC[C@H]1C[C@@H](c2nc3c(ccc4cc(-c5ccc6c7c(ccc6c5)N=C([C@@H]5C[C@H](C)CN5C(=O)[C@@H](C)C(C)C)C7)ccc43)[nH]2)N(C(=O)[C@@H](NC(=O)OC)C(C)C)C1
InChIInChI=1S/C47H56N6O4/c1-9-29-19-41(53(24-29)46(55)42(26(4)5)51-47(56)57-8)44-49-38-17-13-33-21-31(11-15-35(33)43(38)50-44)30-10-14-34-32(20-30)12-16-37-36(34)22-39(48-37)40-18-27(6)23-52(40)45(54)28(7)25(2)3/h10-17,20-21,25-29,40-42H,9,18-19,22-24H2,1-8H3,(H,49,50)(H,51,56)/t27-,28-,29-,40-,41-,42-/m0/s1
InChIKeyBAPFXSCLJGGBEL-CXRAGLDRSA-N
XLogP9.37
TPSA119.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.00
LogP ≤ 59.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl N-[(2S)-1-[(2S,4S)-2-[7-[2-[(2S,4S)-1-[(2S)-2,3-dimethylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-benzo[e]indol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-ethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

methyl N-[(2S)-1-[(2S,4S)-2-[7-[2-[(2S,4S)-1-[(2R)-2-[(3,3-difluorocyclobutanecarbonyl)amino]-2-phenylacetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-1H-benzo[e]indol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 161131210
methyl N-[1-[(2S,4S)-2-[7-[2-[(2S,4S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 146519048
methyl N-[(2S)-1-[(2S,4S)-2-[7-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 67683658
tert-butyl (2S,4S)-2-[7-[2-[(2S,4S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate
CID 146484501
methyl N-[1-[(2S,4S)-2-[7-[2-[(2S,4S)-1-[(2R)-2-[(2-methoxyacetyl)amino]-2-phenylacetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 146518744
methyl N-[(2S)-1-[(2S)-2-[7-[2-[(2S,4R)-4-(cyclobutylmethoxymethyl)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 163714676
methyl N-[(2S)-1-[(2S)-2-[7-[2-[(2S,4S)-4-(cyclopentylmethoxymethyl)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 139299442
methyl N-[(2S)-1-[(2S,4S)-4-ethyl-2-[6-[4-[2-[(2S,4S)-4-ethyl-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 90369927
methyl N-[1-[(2S)-2-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 139299190
methyl N-[1-[(2S)-2-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-5-methyl-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 139302482
methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 122450889
methyl N-[(2S)-1-[(2S,5S)-2-[5-[6-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1R)-2-[(2S,4S)-2-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(1R)-2-[(2S,4S)-2-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-4-methylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(1R)-2-[(2S,4S)-2-[5-[6-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(1R)-2-[(2S,4S)-2-[17-[2-[(2S,5S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 159679255

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S,4S)-2-[7-[2-[(2S,4S)-1-[(2S)-2,3-dimethylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-benzo[e]indol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-ethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2S,4S)-2-[7-[2-[(2S,4S)-1-[(2S)-2,3-dimethylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-benzo[e]indol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-ethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 147047131) is methyl N-[(2S)-1-[(2S,4S)-2-[7-[2-[(2S,4S)-1-[(2S)-2,3-dimethylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-benzo[e]indol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-ethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(2S,4S)-2-[7-[2-[(2S,4S)-1-[(2S)-2,3-dimethylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-benzo[e]indol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-ethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2S,4S)-2-[7-[2-[(2S,4S)-1-[(2S)-2,3-dimethylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-benzo[e]indol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-ethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CC[C@H]1C[C@@H](c2nc3c(ccc4cc(-c5ccc6c7c(ccc6c5)N=C([C@@H]5C[C@H](C)CN5C(=O)[C@@H](C)C(C)C)C7)ccc43)[nH]2)N(C(=O)[C@@H](NC(=O)OC)C(C)C)C1.
What is the InChIKey of methyl N-[(2S)-1-[(2S,4S)-2-[7-[2-[(2S,4S)-1-[(2S)-2,3-dimethylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-benzo[e]indol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-ethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is BAPFXSCLJGGBEL-CXRAGLDRSA-N. The full InChI is InChI=1S/C47H56N6O4/c1-9-29-19-41(53(24-29)46(55)42(26(4)5)51-47(56)57-8)44-49-38-17-13-33-21-31(11-15-35(33)43(38)50-44)30-10-14-34-32(20-30)12-16-37-36(34)22-39(48-37)40-18-27(6)23-52(40)45(54)28(7)25(2)3/h10-17,20-21,25-29,40-42H,9,18-19,22-24H2,1-8H3,(H,49,50)(H,51,56)/t27-,28-,29-,40-,41-,42-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S,4S)-2-[7-[2-[(2S,4S)-1-[(2S)-2,3-dimethylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-benzo[e]indol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-ethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S,4S)-2-[7-[2-[(2S,4S)-1-[(2S)-2,3-dimethylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-benzo[e]indol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-ethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 769.00 g/mol, XLogP of 9.37, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S,4S)-2-[7-[2-[(2S,4S)-1-[(2S)-2,3-dimethylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-benzo[e]indol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-ethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 147047131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).