[1-[[(1S)-1-[5-[4-[2-[(1S)-1-[[2-(dimethylcarbamoyloxy)-2-(1-methylcyclopropyl)propanoyl]amino]-2,2-dimethylpropyl]-6-fluoro-1H-benzimidazol-5-yl]phenyl]-6-fluoro-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]amino]-2-(1-methylcyclopropyl)-1-oxopropan-2-yl] N,N-dimethylcarbamate

C50H64F2N8O6 — CID 126561251

IUPAC[1-[[(1S)-1-[5-[4-[2-[(1S)-1-[[2-(dimethylcarbamoyloxy)-2-(1-methylcyclopropyl)propanoyl]amino]-2,2-dimethylpropyl]-6-fluoro-1H-benzimidazol-5-yl]phenyl]-6-fluoro-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]amino]-2-(1-methylcyclopropyl)-1-oxopropan-2-yl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)OC(C)(C(=O)N[C@H](c1nc2cc(-c3ccc(-c4cc5nc([C@@H](NC(=O)C(C)(OC(=O)N(C)C)C6(C)CC6)C(C)(C)C)[nH]c5cc4F)cc3)c(F)cc2[nH]1)C(C)(C)C)C1(C)CC1
InChIInChI=1S/C50H64F2N8O6/c1-45(2,3)37(57-41(61)49(9,47(7)19-20-47)65-43(63)59(11)12)39-53-33-23-29(31(51)25-35(33)55-39)27-15-17-28(18-16-27)30-24-34-36(26-32(30)52)56-40(54-34)38(46(4,5)6)58-42(62)50(10,48(8)21-22-48)66-44(64)60(13)14/h15-18,23-26,37-38H,19-22H2,1-14H3,(H,53,55)(H,54,56)(H,57,61)(H,58,62)/t37-,38-,49?,50?/m1/s1
InChIKeySYSBVIOCHMGABP-LTKBBMDHSA-N
MW911.11 g/mol
LogP9.97
Rot. Bonds12

About [1-[[(1S)-1-[5-[4-[2-[(1S)-1-[[2-(dimethylcarbamoyloxy)-2-(1-methylcyclopropyl)propanoyl]amino]-2,2-dimethylpropyl]-6-fluoro-1H-benzimidazol-5-yl]phenyl]-6-fluoro-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]amino]-2-(1-methylcyclopropyl)-1-oxopropan-2-yl] N,N-dimethylcarbamate

[1-[[(1S)-1-[5-[4-[2-[(1S)-1-[[2-(dimethylcarbamoyloxy)-2-(1-methylcyclopropyl)propanoyl]amino]-2,2-dimethylpropyl]-6-fluoro-1H-benzimidazol-5-yl]phenyl]-6-fluoro-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]amino]-2-(1-methylcyclopropyl)-1-oxopropan-2-yl] N,N-dimethylcarbamate (PubChem CID 126561251) has the molecular formula C50H64F2N8O6 and a molecular weight of 911.11 g/mol. Its IUPAC name is [1-[[(1S)-1-[5-[4-[2-[(1S)-1-[[2-(dimethylcarbamoyloxy)-2-(1-methylcyclopropyl)propanoyl]amino]-2,2-dimethylpropyl]-6-fluoro-1H-benzimidazol-5-yl]phenyl]-6-fluoro-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]amino]-2-(1-methylcyclopropyl)-1-oxopropan-2-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[1-[[(1S)-1-[5-[4-[2-[(1S)-1-[[2-(dimethylcarbamoyloxy)-2-(1-methylcyclopropyl)propanoyl]amino]-2,2-dimethylpropyl]-6-fluoro-1H-benzimidazol-5-yl]phenyl]-6-fluoro-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]amino]-2-(1-methylcyclopropyl)-1-oxopropan-2-yl] N,N-dimethylcarbamate
PubChem CID126561251
Molecular FormulaC50H64F2N8O6
Molecular Weight911.11 g/mol
Exact Mass910.49
IUPAC Name[1-[[(1S)-1-[5-[4-[2-[(1S)-1-[[2-(dimethylcarbamoyloxy)-2-(1-methylcyclopropyl)propanoyl]amino]-2,2-dimethylpropyl]-6-fluoro-1H-benzimidazol-5-yl]phenyl]-6-fluoro-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]amino]-2-(1-methylcyclopropyl)-1-oxopropan-2-yl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)OC(C)(C(=O)N[C@H](c1nc2cc(-c3ccc(-c4cc5nc([C@@H](NC(=O)C(C)(OC(=O)N(C)C)C6(C)CC6)C(C)(C)C)[nH]c5cc4F)cc3)c(F)cc2[nH]1)C(C)(C)C)C1(C)CC1
InChIInChI=1S/C50H64F2N8O6/c1-45(2,3)37(57-41(61)49(9,47(7)19-20-47)65-43(63)59(11)12)39-53-33-23-29(31(51)25-35(33)55-39)27-15-17-28(18-16-27)30-24-34-36(26-32(30)52)56-40(54-34)38(46(4,5)6)58-42(62)50(10,48(8)21-22-48)66-44(64)60(13)14/h15-18,23-26,37-38H,19-22H2,1-14H3,(H,53,55)(H,54,56)(H,57,61)(H,58,62)/t37-,38-,49?,50?/m1/s1
InChIKeySYSBVIOCHMGABP-LTKBBMDHSA-N
XLogP9.97
TPSA174.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500911.11
LogP ≤ 59.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze [1-[[(1S)-1-[5-[4-[2-[(1S)-1-[[2-(dimethylcarbamoyloxy)-2-(1-methylcyclopropyl)propanoyl]amino]-2,2-dimethylpropyl]-6-fluoro-1H-benzimidazol-5-yl]phenyl]-6-fluoro-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]amino]-2-(1-methylcyclopropyl)-1-oxopropan-2-yl] N,N-dimethylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[[(1S)-1-[5-[4-[2-[(1S)-1-[[2-(dimethylcarbamoyloxy)-2-(1-methylcyclopropyl)propanoyl]amino]-2,2-dimethylpropyl]-6-fluoro-1H-benzimidazol-5-yl]phenyl]-6-fluoro-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]amino]-2-(1-methylcyclopropyl)-1-oxopropan-2-yl] N,N-dimethylcarbamate?
The IUPAC name of [1-[[(1S)-1-[5-[4-[2-[(1S)-1-[[2-(dimethylcarbamoyloxy)-2-(1-methylcyclopropyl)propanoyl]amino]-2,2-dimethylpropyl]-6-fluoro-1H-benzimidazol-5-yl]phenyl]-6-fluoro-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]amino]-2-(1-methylcyclopropyl)-1-oxopropan-2-yl] N,N-dimethylcarbamate (CID 126561251) is [1-[[(1S)-1-[5-[4-[2-[(1S)-1-[[2-(dimethylcarbamoyloxy)-2-(1-methylcyclopropyl)propanoyl]amino]-2,2-dimethylpropyl]-6-fluoro-1H-benzimidazol-5-yl]phenyl]-6-fluoro-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]amino]-2-(1-methylcyclopropyl)-1-oxopropan-2-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [1-[[(1S)-1-[5-[4-[2-[(1S)-1-[[2-(dimethylcarbamoyloxy)-2-(1-methylcyclopropyl)propanoyl]amino]-2,2-dimethylpropyl]-6-fluoro-1H-benzimidazol-5-yl]phenyl]-6-fluoro-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]amino]-2-(1-methylcyclopropyl)-1-oxopropan-2-yl] N,N-dimethylcarbamate?
The canonical SMILES for [1-[[(1S)-1-[5-[4-[2-[(1S)-1-[[2-(dimethylcarbamoyloxy)-2-(1-methylcyclopropyl)propanoyl]amino]-2,2-dimethylpropyl]-6-fluoro-1H-benzimidazol-5-yl]phenyl]-6-fluoro-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]amino]-2-(1-methylcyclopropyl)-1-oxopropan-2-yl] N,N-dimethylcarbamate is CN(C)C(=O)OC(C)(C(=O)N[C@H](c1nc2cc(-c3ccc(-c4cc5nc([C@@H](NC(=O)C(C)(OC(=O)N(C)C)C6(C)CC6)C(C)(C)C)[nH]c5cc4F)cc3)c(F)cc2[nH]1)C(C)(C)C)C1(C)CC1.
What is the InChIKey of [1-[[(1S)-1-[5-[4-[2-[(1S)-1-[[2-(dimethylcarbamoyloxy)-2-(1-methylcyclopropyl)propanoyl]amino]-2,2-dimethylpropyl]-6-fluoro-1H-benzimidazol-5-yl]phenyl]-6-fluoro-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]amino]-2-(1-methylcyclopropyl)-1-oxopropan-2-yl] N,N-dimethylcarbamate?
The InChIKey is SYSBVIOCHMGABP-LTKBBMDHSA-N. The full InChI is InChI=1S/C50H64F2N8O6/c1-45(2,3)37(57-41(61)49(9,47(7)19-20-47)65-43(63)59(11)12)39-53-33-23-29(31(51)25-35(33)55-39)27-15-17-28(18-16-27)30-24-34-36(26-32(30)52)56-40(54-34)38(46(4,5)6)58-42(62)50(10,48(8)21-22-48)66-44(64)60(13)14/h15-18,23-26,37-38H,19-22H2,1-14H3,(H,53,55)(H,54,56)(H,57,61)(H,58,62)/t37-,38-,49?,50?/m1/s1.
What are the key properties of [1-[[(1S)-1-[5-[4-[2-[(1S)-1-[[2-(dimethylcarbamoyloxy)-2-(1-methylcyclopropyl)propanoyl]amino]-2,2-dimethylpropyl]-6-fluoro-1H-benzimidazol-5-yl]phenyl]-6-fluoro-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]amino]-2-(1-methylcyclopropyl)-1-oxopropan-2-yl] N,N-dimethylcarbamate?
[1-[[(1S)-1-[5-[4-[2-[(1S)-1-[[2-(dimethylcarbamoyloxy)-2-(1-methylcyclopropyl)propanoyl]amino]-2,2-dimethylpropyl]-6-fluoro-1H-benzimidazol-5-yl]phenyl]-6-fluoro-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]amino]-2-(1-methylcyclopropyl)-1-oxopropan-2-yl] N,N-dimethylcarbamate has a molecular weight of 911.11 g/mol, XLogP of 9.97, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[(1S)-1-[5-[4-[2-[(1S)-1-[[2-(dimethylcarbamoyloxy)-2-(1-methylcyclopropyl)propanoyl]amino]-2,2-dimethylpropyl]-6-fluoro-1H-benzimidazol-5-yl]phenyl]-6-fluoro-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]amino]-2-(1-methylcyclopropyl)-1-oxopropan-2-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 126561251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).