methyl N-[(2S,3R)-1-[(2S)-2-[[4-[(2S,5S)-1-[4-(8-aza-5-silaspiro[4.5]decan-8-yl)-3,5-difluorophenyl]-5-[4-[[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate

C54H72F2N8O10Si — CID 147165049

IUPACmethyl N-[(2S,3R)-1-[(2S)-2-[[4-[(2S,5S)-1-[4-(8-aza-5-silaspiro[4.5]decan-8-yl)-3,5-difluorophenyl]-5-[4-[[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)N1CCC[C@H]1C(=O)Nc1ccc([C@@H]2CC[C@@H](c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)cc3)N2c2cc(F)c(N3CC[Si]4(CCCC4)CC3)c(F)c2)cc1)[C@@H](C)OC
InChIInChI=1S/C54H72F2N8O10Si/c1-33(71-3)46(59-53(69)73-5)51(67)62-23-9-11-44(62)49(65)57-37-17-13-35(14-18-37)42-21-22-43(64(42)39-31-40(55)48(41(56)32-39)61-25-29-75(30-26-61)27-7-8-28-75)36-15-19-38(20-16-36)58-50(66)45-12-10-24-63(45)52(68)47(34(2)72-4)60-54(70)74-6/h13-20,31-34,42-47H,7-12,21-30H2,1-6H3,(H,57,65)(H,58,66)(H,59,69)(H,60,70)/t33-,34-,42+,43+,44+,45+,46+,47?/m1/s1
InChIKeyBWPHLILNMMLEMJ-DPFPVGFOSA-N
MW1059.30 g/mol
LogP7.49
Rot. Bonds16

About methyl N-[(2S,3R)-1-[(2S)-2-[[4-[(2S,5S)-1-[4-(8-aza-5-silaspiro[4.5]decan-8-yl)-3,5-difluorophenyl]-5-[4-[[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate

methyl N-[(2S,3R)-1-[(2S)-2-[[4-[(2S,5S)-1-[4-(8-aza-5-silaspiro[4.5]decan-8-yl)-3,5-difluorophenyl]-5-[4-[[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate (PubChem CID 147165049) has the molecular formula C54H72F2N8O10Si and a molecular weight of 1059.30 g/mol. Its IUPAC name is methyl N-[(2S,3R)-1-[(2S)-2-[[4-[(2S,5S)-1-[4-(8-aza-5-silaspiro[4.5]decan-8-yl)-3,5-difluorophenyl]-5-[4-[[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S,3R)-1-[(2S)-2-[[4-[(2S,5S)-1-[4-(8-aza-5-silaspiro[4.5]decan-8-yl)-3,5-difluorophenyl]-5-[4-[[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
PubChem CID147165049
Molecular FormulaC54H72F2N8O10Si
Molecular Weight1059.30 g/mol
Exact Mass1058.51
IUPAC Namemethyl N-[(2S,3R)-1-[(2S)-2-[[4-[(2S,5S)-1-[4-(8-aza-5-silaspiro[4.5]decan-8-yl)-3,5-difluorophenyl]-5-[4-[[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)N1CCC[C@H]1C(=O)Nc1ccc([C@@H]2CC[C@@H](c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)cc3)N2c2cc(F)c(N3CC[Si]4(CCCC4)CC3)c(F)c2)cc1)[C@@H](C)OC
InChIInChI=1S/C54H72F2N8O10Si/c1-33(71-3)46(59-53(69)73-5)51(67)62-23-9-11-44(62)49(65)57-37-17-13-35(14-18-37)42-21-22-43(64(42)39-31-40(55)48(41(56)32-39)61-25-29-75(30-26-61)27-7-8-28-75)36-15-19-38(20-16-36)58-50(66)45-12-10-24-63(45)52(68)47(34(2)72-4)60-54(70)74-6/h13-20,31-34,42-47H,7-12,21-30H2,1-6H3,(H,57,65)(H,58,66)(H,59,69)(H,60,70)/t33-,34-,42+,43+,44+,45+,46+,47?/m1/s1
InChIKeyBWPHLILNMMLEMJ-DPFPVGFOSA-N
XLogP7.49
TPSA200.42 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001059.30
LogP ≤ 57.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze methyl N-[(2S,3R)-1-[(2S)-2-[[4-[(2S,5S)-1-[4-(8-aza-5-silaspiro[4.5]decan-8-yl)-3,5-difluorophenyl]-5-[4-[[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

methyl N-[(2S,3R)-1-[(2S)-2-[[4-[(2S,5S)-1-[3,5-difluoro-4-(6λ4-thia-3-azaspiro[5.5]undecan-3-yl)phenyl]-5-[4-[[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
CID 146330446
methyl N-[(2S,3R)-1-[(2S)-2-[[4-[(2R,5R)-1-(4-fluorophenyl)-5-[4-[[(2S)-1-[(3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
CID 59616709
methyl N-[(2S,3R)-1-[(2S)-2-[6-[(2R,5R)-1-[4-(1,1-dimethyl-1,4-thiazinan-4-yl)-3,5-difluorophenyl]-5-[4-[[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
CID 155093845
methyl N-[1-[2-[[4-[1-(4-fluorophenyl)pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
CID 91333017
methyl N-[(2S,3R)-1-[(2R)-2-[[4-[(2R,5R)-1-(4-fluorophenyl)-5-[4-[[(2S)-1-[(3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]anilino]-oxidoamino]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
CID 163578193
methyl N-[(2S,3R)-1-[(2S)-2-[[4-[(2R,5R)-1-(4-fluorophenyl)-5-[4-[[(2S)-1-[(2S,3R)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate
CID 59616719
methyl N-[(2S)-1-[(2S)-2-[[4-[(2R,5R)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1-(4-propan-2-ylphenyl)pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 59616735
methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(2S)-2-(phenylcarbamoyl)pyrrolidin-1-yl]butan-2-yl]carbamate
CID 118890438
bis(methyl N-[(2S)-1-[(2S)-2-[[4-[(2S,5S)-1-(4-tert-butylphenyl)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate);nonahydrate
CID 90479606
methyl N-[(2S)-1-[(2S)-2-[[4-[5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1-(4-phenylphenyl)pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 89007191
methyl N-[(2S)-1-[(2S)-2-[[4-[5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]cyclohexa-1,3-dien-5-yn-1-yl]-1-(4-methylphenyl)pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 67629046
methyl N-[(2S)-1-[(2S)-2-[[4-[(2S,5S)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1-[4-(triethyl-λ4-sulfanyl)phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 129182169

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S,3R)-1-[(2S)-2-[[4-[(2S,5S)-1-[4-(8-aza-5-silaspiro[4.5]decan-8-yl)-3,5-difluorophenyl]-5-[4-[[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S,3R)-1-[(2S)-2-[[4-[(2S,5S)-1-[4-(8-aza-5-silaspiro[4.5]decan-8-yl)-3,5-difluorophenyl]-5-[4-[[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate (CID 147165049) is methyl N-[(2S,3R)-1-[(2S)-2-[[4-[(2S,5S)-1-[4-(8-aza-5-silaspiro[4.5]decan-8-yl)-3,5-difluorophenyl]-5-[4-[[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S,3R)-1-[(2S)-2-[[4-[(2S,5S)-1-[4-(8-aza-5-silaspiro[4.5]decan-8-yl)-3,5-difluorophenyl]-5-[4-[[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S,3R)-1-[(2S)-2-[[4-[(2S,5S)-1-[4-(8-aza-5-silaspiro[4.5]decan-8-yl)-3,5-difluorophenyl]-5-[4-[[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCC[C@H]1C(=O)Nc1ccc([C@@H]2CC[C@@H](c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)cc3)N2c2cc(F)c(N3CC[Si]4(CCCC4)CC3)c(F)c2)cc1)[C@@H](C)OC.
What is the InChIKey of methyl N-[(2S,3R)-1-[(2S)-2-[[4-[(2S,5S)-1-[4-(8-aza-5-silaspiro[4.5]decan-8-yl)-3,5-difluorophenyl]-5-[4-[[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?
The InChIKey is BWPHLILNMMLEMJ-DPFPVGFOSA-N. The full InChI is InChI=1S/C54H72F2N8O10Si/c1-33(71-3)46(59-53(69)73-5)51(67)62-23-9-11-44(62)49(65)57-37-17-13-35(14-18-37)42-21-22-43(64(42)39-31-40(55)48(41(56)32-39)61-25-29-75(30-26-61)27-7-8-28-75)36-15-19-38(20-16-36)58-50(66)45-12-10-24-63(45)52(68)47(34(2)72-4)60-54(70)74-6/h13-20,31-34,42-47H,7-12,21-30H2,1-6H3,(H,57,65)(H,58,66)(H,59,69)(H,60,70)/t33-,34-,42+,43+,44+,45+,46+,47?/m1/s1.
What are the key properties of methyl N-[(2S,3R)-1-[(2S)-2-[[4-[(2S,5S)-1-[4-(8-aza-5-silaspiro[4.5]decan-8-yl)-3,5-difluorophenyl]-5-[4-[[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?
methyl N-[(2S,3R)-1-[(2S)-2-[[4-[(2S,5S)-1-[4-(8-aza-5-silaspiro[4.5]decan-8-yl)-3,5-difluorophenyl]-5-[4-[[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate has a molecular weight of 1059.30 g/mol, XLogP of 7.49, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S,3R)-1-[(2S)-2-[[4-[(2S,5S)-1-[4-(8-aza-5-silaspiro[4.5]decan-8-yl)-3,5-difluorophenyl]-5-[4-[[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 147165049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).