bis[(2S,3S,5R)-2-[[(2S)-2-[3-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-7,7-dimethyl-1-phenyl-6-(4-pyridin-2-ylphenyl)octan-3-yl] carbonate

C107H144N14O15 — CID 87388409

IUPACbis[(2S,3S,5R)-2-[[(2S)-2-[3-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-7,7-dimethyl-1-phenyl-6-(4-pyridin-2-ylphenyl)octan-3-yl] carbonate
SMILESCOC(=O)N[C@H](C(=O)N[C@H](C[C@H](OC(=O)O[C@@H](C[C@@H](NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(c1ccc(-c2ccccn2)cc1)C(C)(C)C)[C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCN(Cc2cccc(C(C)(C)O)n2)C1=O)C(C)(C)C)[C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCN(Cc2cccc(C(C)(C)O)n2)C1=O)C(C)(C)C)C(c1ccc(-c2ccccn2)cc1)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C107H144N14O15/c1-100(2,3)85(71-51-47-69(48-52-71)75-43-31-33-55-108-75)79(114-91(122)87(102(7,8)9)116-95(126)133-23)63-81(77(61-67-37-27-25-28-38-67)112-93(124)89(104(13,14)15)120-59-57-118(97(120)128)65-73-41-35-45-83(110-73)106(19,20)131)135-99(130)136-82(64-80(115-92(123)88(103(10,11)12)117-96(127)134-24)86(101(4,5)6)72-53-49-70(50-54-72)76-44-32-34-56-109-76)78(62-68-39-29-26-30-40-68)113-94(125)90(105(16,17)18)121-60-58-119(98(121)129)66-74-42-36-46-84(111-74)107(21,22)132/h25-56,77-82,85-90,131-132H,57-66H2,1-24H3,(H,112,124)(H,113,125)(H,114,122)(H,115,123)(H,116,126)(H,117,127)/t77-,78-,79+,80+,81-,82-,85?,86?,87+,88+,89+,90+/m0/s1
InChIKeyHONDNXQGJHBSAB-UVFGGLAMSA-N
MW1866.41 g/mol
LogP16.36
Rot. Bonds36

About bis[(2S,3S,5R)-2-[[(2S)-2-[3-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-7,7-dimethyl-1-phenyl-6-(4-pyridin-2-ylphenyl)octan-3-yl] carbonate

bis[(2S,3S,5R)-2-[[(2S)-2-[3-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-7,7-dimethyl-1-phenyl-6-(4-pyridin-2-ylphenyl)octan-3-yl] carbonate (PubChem CID 87388409) has the molecular formula C107H144N14O15 and a molecular weight of 1866.41 g/mol. Its IUPAC name is bis[(2S,3S,5R)-2-[[(2S)-2-[3-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-7,7-dimethyl-1-phenyl-6-(4-pyridin-2-ylphenyl)octan-3-yl] carbonate.

Molecular Properties

Compound Namebis[(2S,3S,5R)-2-[[(2S)-2-[3-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-7,7-dimethyl-1-phenyl-6-(4-pyridin-2-ylphenyl)octan-3-yl] carbonate
PubChem CID87388409
Molecular FormulaC107H144N14O15
Molecular Weight1866.41 g/mol
Exact Mass1865.09
IUPAC Namebis[(2S,3S,5R)-2-[[(2S)-2-[3-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-7,7-dimethyl-1-phenyl-6-(4-pyridin-2-ylphenyl)octan-3-yl] carbonate
SMILESCOC(=O)N[C@H](C(=O)N[C@H](C[C@H](OC(=O)O[C@@H](C[C@@H](NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(c1ccc(-c2ccccn2)cc1)C(C)(C)C)[C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCN(Cc2cccc(C(C)(C)O)n2)C1=O)C(C)(C)C)[C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCN(Cc2cccc(C(C)(C)O)n2)C1=O)C(C)(C)C)C(c1ccc(-c2ccccn2)cc1)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C107H144N14O15/c1-100(2,3)85(71-51-47-69(48-52-71)75-43-31-33-55-108-75)79(114-91(122)87(102(7,8)9)116-95(126)133-23)63-81(77(61-67-37-27-25-28-38-67)112-93(124)89(104(13,14)15)120-59-57-118(97(120)128)65-73-41-35-45-83(110-73)106(19,20)131)135-99(130)136-82(64-80(115-92(123)88(103(10,11)12)117-96(127)134-24)86(101(4,5)6)72-53-49-70(50-54-72)76-44-32-34-56-109-76)78(62-68-39-29-26-30-40-68)113-94(125)90(105(16,17)18)121-60-58-119(98(121)129)66-74-42-36-46-84(111-74)107(21,22)132/h25-56,77-82,85-90,131-132H,57-66H2,1-24H3,(H,112,124)(H,113,125)(H,114,122)(H,115,123)(H,116,126)(H,117,127)/t77-,78-,79+,80+,81-,82-,85?,86?,87+,88+,89+,90+/m0/s1
InChIKeyHONDNXQGJHBSAB-UVFGGLAMSA-N
XLogP16.36
TPSA367.71 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds36
Heavy Atoms136
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001866.41
LogP ≤ 516.36
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze bis[(2S,3S,5R)-2-[[(2S)-2-[3-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-7,7-dimethyl-1-phenyl-6-(4-pyridin-2-ylphenyl)octan-3-yl] carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis[(2S,3S,5R)-2-[[(2S)-2-[3-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-7,7-dimethyl-1-phenyl-6-(4-pyridin-2-ylphenyl)octan-3-yl] carbonate?
The IUPAC name of bis[(2S,3S,5R)-2-[[(2S)-2-[3-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-7,7-dimethyl-1-phenyl-6-(4-pyridin-2-ylphenyl)octan-3-yl] carbonate (CID 87388409) is bis[(2S,3S,5R)-2-[[(2S)-2-[3-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-7,7-dimethyl-1-phenyl-6-(4-pyridin-2-ylphenyl)octan-3-yl] carbonate.
What is the SMILES notation for bis[(2S,3S,5R)-2-[[(2S)-2-[3-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-7,7-dimethyl-1-phenyl-6-(4-pyridin-2-ylphenyl)octan-3-yl] carbonate?
The canonical SMILES for bis[(2S,3S,5R)-2-[[(2S)-2-[3-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-7,7-dimethyl-1-phenyl-6-(4-pyridin-2-ylphenyl)octan-3-yl] carbonate is COC(=O)N[C@H](C(=O)N[C@H](C[C@H](OC(=O)O[C@@H](C[C@@H](NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(c1ccc(-c2ccccn2)cc1)C(C)(C)C)[C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCN(Cc2cccc(C(C)(C)O)n2)C1=O)C(C)(C)C)[C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCN(Cc2cccc(C(C)(C)O)n2)C1=O)C(C)(C)C)C(c1ccc(-c2ccccn2)cc1)C(C)(C)C)C(C)(C)C.
What is the InChIKey of bis[(2S,3S,5R)-2-[[(2S)-2-[3-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-7,7-dimethyl-1-phenyl-6-(4-pyridin-2-ylphenyl)octan-3-yl] carbonate?
The InChIKey is HONDNXQGJHBSAB-UVFGGLAMSA-N. The full InChI is InChI=1S/C107H144N14O15/c1-100(2,3)85(71-51-47-69(48-52-71)75-43-31-33-55-108-75)79(114-91(122)87(102(7,8)9)116-95(126)133-23)63-81(77(61-67-37-27-25-28-38-67)112-93(124)89(104(13,14)15)120-59-57-118(97(120)128)65-73-41-35-45-83(110-73)106(19,20)131)135-99(130)136-82(64-80(115-92(123)88(103(10,11)12)117-96(127)134-24)86(101(4,5)6)72-53-49-70(50-54-72)76-44-32-34-56-109-76)78(62-68-39-29-26-30-40-68)113-94(125)90(105(16,17)18)121-60-58-119(98(121)129)66-74-42-36-46-84(111-74)107(21,22)132/h25-56,77-82,85-90,131-132H,57-66H2,1-24H3,(H,112,124)(H,113,125)(H,114,122)(H,115,123)(H,116,126)(H,117,127)/t77-,78-,79+,80+,81-,82-,85?,86?,87+,88+,89+,90+/m0/s1.
What are the key properties of bis[(2S,3S,5R)-2-[[(2S)-2-[3-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-7,7-dimethyl-1-phenyl-6-(4-pyridin-2-ylphenyl)octan-3-yl] carbonate?
bis[(2S,3S,5R)-2-[[(2S)-2-[3-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-7,7-dimethyl-1-phenyl-6-(4-pyridin-2-ylphenyl)octan-3-yl] carbonate has a molecular weight of 1866.41 g/mol, XLogP of 16.36, 36 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(2S,3S,5R)-2-[[(2S)-2-[3-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-7,7-dimethyl-1-phenyl-6-(4-pyridin-2-ylphenyl)octan-3-yl] carbonate is sourced from PubChem (CID 87388409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).