[(3R,5S)-1-[3,5-bis[(2S,4R)-4-(butylcarbamoyloxy)-2-[hydroxy-bis(4-methoxyphenyl)methyl]pyrrolidine-1-carbonyl]benzoyl]-5-[hydroxy-bis(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-butylcarbamate;[(3R,5S)-1-[3-[(2S,4R)-4-(butylcarbamoyloxy)-2-[hydroxy(diphenyl)methyl]pyrrolidine-1-carbonyl]-5-(piperidine-1-carbonyl)benzoyl]-5-[hydroxy(diphenyl)methyl]pyrrolidin-3-yl] N-butylcarbamate

C139H163N11O27 — CID 157223148

IUPAC[(3R,5S)-1-[3,5-bis[(2S,4R)-4-(butylcarbamoyloxy)-2-[hydroxy-bis(4-methoxyphenyl)methyl]pyrrolidine-1-carbonyl]benzoyl]-5-[hydroxy-bis(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-butylcarbamate;[(3R,5S)-1-[3-[(2S,4R)-4-(butylcarbamoyloxy)-2-[hydroxy(diphenyl)methyl]pyrrolidine-1-carbonyl]-5-(piperidine-1-carbonyl)benzoyl]-5-[hydroxy(diphenyl)methyl]pyrrolidin-3-yl] N-butylcarbamate
SMILESCCCCNC(=O)O[C@@H]1C[C@@H](C(O)(c2ccc(OC)cc2)c2ccc(OC)cc2)N(C(=O)c2cc(C(=O)N3C[C@H](OC(=O)NCCCC)C[C@H]3C(O)(c3ccc(OC)cc3)c3ccc(OC)cc3)cc(C(=O)N3C[C@H](OC(=O)NCCCC)C[C@H]3C(O)(c3ccc(OC)cc3)c3ccc(OC)cc3)c2)C1.CCCCNC(=O)O[C@@H]1C[C@@H](C(O)(c2ccccc2)c2ccccc2)N(C(=O)c2cc(C(=O)N3CCCCC3)cc(C(=O)N3C[C@H](OC(=O)NCCCC)C[C@H]3C(O)(c3ccccc3)c3ccccc3)c2)C1
InChIInChI=1S/C81H96N6O18.C58H67N5O9/c1-10-13-40-82-76(91)103-67-46-70(79(94,55-16-28-61(97-4)29-17-55)56-18-30-62(98-5)31-19-56)85(49-67)73(88)52-43-53(74(89)86-50-68(104-77(92)83-41-14-11-2)47-71(86)80(95,57-20-32-63(99-6)33-21-57)58-22-34-64(100-7)35-23-58)45-54(44-52)75(90)87-51-69(105-78(93)84-42-15-12-3)48-72(87)81(96,59-24-36-65(101-8)37-25-59)60-26-38-66(102-9)39-27-60;1-3-5-30-59-55(67)71-48-37-50(57(69,44-22-12-7-13-23-44)45-24-14-8-15-25-45)62(39-48)53(65)42-34-41(52(64)61-32-20-11-21-33-61)35-43(36-42)54(66)63-40-49(72-56(68)60-31-6-4-2)38-51(63)58(70,46-26-16-9-17-27-46)47-28-18-10-19-29-47/h16-39,43-45,67-72,94-96H,10-15,40-42,46-51H2,1-9H3,(H,82,91)(H,83,92)(H,84,93);7-10,12-19,22-29,34-36,48-51,69-70H,3-6,11,20-21,30-33,37-40H2,1-2H3,(H,59,67)(H,60,68)/t67-,68-,69-,70+,71+,72+;48-,49-,50+,51+/m11/s1
InChIKeyATFRLYICTFAUGT-BJLULRBRSA-N
MW2419.88 g/mol
LogP19.28
Rot. Bonds47

About [(3R,5S)-1-[3,5-bis[(2S,4R)-4-(butylcarbamoyloxy)-2-[hydroxy-bis(4-methoxyphenyl)methyl]pyrrolidine-1-carbonyl]benzoyl]-5-[hydroxy-bis(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-butylcarbamate;[(3R,5S)-1-[3-[(2S,4R)-4-(butylcarbamoyloxy)-2-[hydroxy(diphenyl)methyl]pyrrolidine-1-carbonyl]-5-(piperidine-1-carbonyl)benzoyl]-5-[hydroxy(diphenyl)methyl]pyrrolidin-3-yl] N-butylcarbamate

[(3R,5S)-1-[3,5-bis[(2S,4R)-4-(butylcarbamoyloxy)-2-[hydroxy-bis(4-methoxyphenyl)methyl]pyrrolidine-1-carbonyl]benzoyl]-5-[hydroxy-bis(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-butylcarbamate;[(3R,5S)-1-[3-[(2S,4R)-4-(butylcarbamoyloxy)-2-[hydroxy(diphenyl)methyl]pyrrolidine-1-carbonyl]-5-(piperidine-1-carbonyl)benzoyl]-5-[hydroxy(diphenyl)methyl]pyrrolidin-3-yl] N-butylcarbamate (PubChem CID 157223148) has the molecular formula C139H163N11O27 and a molecular weight of 2419.88 g/mol. Its IUPAC name is [(3R,5S)-1-[3,5-bis[(2S,4R)-4-(butylcarbamoyloxy)-2-[hydroxy-bis(4-methoxyphenyl)methyl]pyrrolidine-1-carbonyl]benzoyl]-5-[hydroxy-bis(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-butylcarbamate;[(3R,5S)-1-[3-[(2S,4R)-4-(butylcarbamoyloxy)-2-[hydroxy(diphenyl)methyl]pyrrolidine-1-carbonyl]-5-(piperidine-1-carbonyl)benzoyl]-5-[hydroxy(diphenyl)methyl]pyrrolidin-3-yl] N-butylcarbamate.

Molecular Properties

Compound Name[(3R,5S)-1-[3,5-bis[(2S,4R)-4-(butylcarbamoyloxy)-2-[hydroxy-bis(4-methoxyphenyl)methyl]pyrrolidine-1-carbonyl]benzoyl]-5-[hydroxy-bis(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-butylcarbamate;[(3R,5S)-1-[3-[(2S,4R)-4-(butylcarbamoyloxy)-2-[hydroxy(diphenyl)methyl]pyrrolidine-1-carbonyl]-5-(piperidine-1-carbonyl)benzoyl]-5-[hydroxy(diphenyl)methyl]pyrrolidin-3-yl] N-butylcarbamate
PubChem CID157223148
Molecular FormulaC139H163N11O27
Molecular Weight2419.88 g/mol
Exact Mass2418.17
IUPAC Name[(3R,5S)-1-[3,5-bis[(2S,4R)-4-(butylcarbamoyloxy)-2-[hydroxy-bis(4-methoxyphenyl)methyl]pyrrolidine-1-carbonyl]benzoyl]-5-[hydroxy-bis(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-butylcarbamate;[(3R,5S)-1-[3-[(2S,4R)-4-(butylcarbamoyloxy)-2-[hydroxy(diphenyl)methyl]pyrrolidine-1-carbonyl]-5-(piperidine-1-carbonyl)benzoyl]-5-[hydroxy(diphenyl)methyl]pyrrolidin-3-yl] N-butylcarbamate
SMILESCCCCNC(=O)O[C@@H]1C[C@@H](C(O)(c2ccc(OC)cc2)c2ccc(OC)cc2)N(C(=O)c2cc(C(=O)N3C[C@H](OC(=O)NCCCC)C[C@H]3C(O)(c3ccc(OC)cc3)c3ccc(OC)cc3)cc(C(=O)N3C[C@H](OC(=O)NCCCC)C[C@H]3C(O)(c3ccc(OC)cc3)c3ccc(OC)cc3)c2)C1.CCCCNC(=O)O[C@@H]1C[C@@H](C(O)(c2ccccc2)c2ccccc2)N(C(=O)c2cc(C(=O)N3CCCCC3)cc(C(=O)N3C[C@H](OC(=O)NCCCC)C[C@H]3C(O)(c3ccccc3)c3ccccc3)c2)C1
InChIInChI=1S/C81H96N6O18.C58H67N5O9/c1-10-13-40-82-76(91)103-67-46-70(79(94,55-16-28-61(97-4)29-17-55)56-18-30-62(98-5)31-19-56)85(49-67)73(88)52-43-53(74(89)86-50-68(104-77(92)83-41-14-11-2)47-71(86)80(95,57-20-32-63(99-6)33-21-57)58-22-34-64(100-7)35-23-58)45-54(44-52)75(90)87-51-69(105-78(93)84-42-15-12-3)48-72(87)81(96,59-24-36-65(101-8)37-25-59)60-26-38-66(102-9)39-27-60;1-3-5-30-59-55(67)71-48-37-50(57(69,44-22-12-7-13-23-44)45-24-14-8-15-25-45)62(39-48)53(65)42-34-41(52(64)61-32-20-11-21-33-61)35-43(36-42)54(66)63-40-49(72-56(68)60-31-6-4-2)38-51(63)58(70,46-26-16-9-17-27-46)47-28-18-10-19-29-47/h16-39,43-45,67-72,94-96H,10-15,40-42,46-51H2,1-9H3,(H,82,91)(H,83,92)(H,84,93);7-10,12-19,22-29,34-36,48-51,69-70H,3-6,11,20-21,30-33,37-40H2,1-2H3,(H,59,67)(H,60,68)/t67-,68-,69-,70+,71+,72+;48-,49-,50+,51+/m11/s1
InChIKeyATFRLYICTFAUGT-BJLULRBRSA-N
XLogP19.28
TPSA470.04 Ų
H-Bond Donors10
H-Bond Acceptors27
Rotatable Bonds47
Heavy Atoms177
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002419.88
LogP ≤ 519.28
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze [(3R,5S)-1-[3,5-bis[(2S,4R)-4-(butylcarbamoyloxy)-2-[hydroxy-bis(4-methoxyphenyl)methyl]pyrrolidine-1-carbonyl]benzoyl]-5-[hydroxy-bis(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-butylcarbamate;[(3R,5S)-1-[3-[(2S,4R)-4-(butylcarbamoyloxy)-2-[hydroxy(diphenyl)methyl]pyrrolidine-1-carbonyl]-5-(piperidine-1-carbonyl)benzoyl]-5-[hydroxy(diphenyl)methyl]pyrrolidin-3-yl] N-butylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-1-[3,5-bis[(2S,4R)-4-(butylcarbamoyloxy)-2-[hydroxy-bis(4-methoxyphenyl)methyl]pyrrolidine-1-carbonyl]benzoyl]-5-[hydroxy-bis(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-butylcarbamate;[(3R,5S)-1-[3-[(2S,4R)-4-(butylcarbamoyloxy)-2-[hydroxy(diphenyl)methyl]pyrrolidine-1-carbonyl]-5-(piperidine-1-carbonyl)benzoyl]-5-[hydroxy(diphenyl)methyl]pyrrolidin-3-yl] N-butylcarbamate?
The IUPAC name of [(3R,5S)-1-[3,5-bis[(2S,4R)-4-(butylcarbamoyloxy)-2-[hydroxy-bis(4-methoxyphenyl)methyl]pyrrolidine-1-carbonyl]benzoyl]-5-[hydroxy-bis(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-butylcarbamate;[(3R,5S)-1-[3-[(2S,4R)-4-(butylcarbamoyloxy)-2-[hydroxy(diphenyl)methyl]pyrrolidine-1-carbonyl]-5-(piperidine-1-carbonyl)benzoyl]-5-[hydroxy(diphenyl)methyl]pyrrolidin-3-yl] N-butylcarbamate (CID 157223148) is [(3R,5S)-1-[3,5-bis[(2S,4R)-4-(butylcarbamoyloxy)-2-[hydroxy-bis(4-methoxyphenyl)methyl]pyrrolidine-1-carbonyl]benzoyl]-5-[hydroxy-bis(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-butylcarbamate;[(3R,5S)-1-[3-[(2S,4R)-4-(butylcarbamoyloxy)-2-[hydroxy(diphenyl)methyl]pyrrolidine-1-carbonyl]-5-(piperidine-1-carbonyl)benzoyl]-5-[hydroxy(diphenyl)methyl]pyrrolidin-3-yl] N-butylcarbamate.
What is the SMILES notation for [(3R,5S)-1-[3,5-bis[(2S,4R)-4-(butylcarbamoyloxy)-2-[hydroxy-bis(4-methoxyphenyl)methyl]pyrrolidine-1-carbonyl]benzoyl]-5-[hydroxy-bis(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-butylcarbamate;[(3R,5S)-1-[3-[(2S,4R)-4-(butylcarbamoyloxy)-2-[hydroxy(diphenyl)methyl]pyrrolidine-1-carbonyl]-5-(piperidine-1-carbonyl)benzoyl]-5-[hydroxy(diphenyl)methyl]pyrrolidin-3-yl] N-butylcarbamate?
The canonical SMILES for [(3R,5S)-1-[3,5-bis[(2S,4R)-4-(butylcarbamoyloxy)-2-[hydroxy-bis(4-methoxyphenyl)methyl]pyrrolidine-1-carbonyl]benzoyl]-5-[hydroxy-bis(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-butylcarbamate;[(3R,5S)-1-[3-[(2S,4R)-4-(butylcarbamoyloxy)-2-[hydroxy(diphenyl)methyl]pyrrolidine-1-carbonyl]-5-(piperidine-1-carbonyl)benzoyl]-5-[hydroxy(diphenyl)methyl]pyrrolidin-3-yl] N-butylcarbamate is CCCCNC(=O)O[C@@H]1C[C@@H](C(O)(c2ccc(OC)cc2)c2ccc(OC)cc2)N(C(=O)c2cc(C(=O)N3C[C@H](OC(=O)NCCCC)C[C@H]3C(O)(c3ccc(OC)cc3)c3ccc(OC)cc3)cc(C(=O)N3C[C@H](OC(=O)NCCCC)C[C@H]3C(O)(c3ccc(OC)cc3)c3ccc(OC)cc3)c2)C1.CCCCNC(=O)O[C@@H]1C[C@@H](C(O)(c2ccccc2)c2ccccc2)N(C(=O)c2cc(C(=O)N3CCCCC3)cc(C(=O)N3C[C@H](OC(=O)NCCCC)C[C@H]3C(O)(c3ccccc3)c3ccccc3)c2)C1.
What is the InChIKey of [(3R,5S)-1-[3,5-bis[(2S,4R)-4-(butylcarbamoyloxy)-2-[hydroxy-bis(4-methoxyphenyl)methyl]pyrrolidine-1-carbonyl]benzoyl]-5-[hydroxy-bis(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-butylcarbamate;[(3R,5S)-1-[3-[(2S,4R)-4-(butylcarbamoyloxy)-2-[hydroxy(diphenyl)methyl]pyrrolidine-1-carbonyl]-5-(piperidine-1-carbonyl)benzoyl]-5-[hydroxy(diphenyl)methyl]pyrrolidin-3-yl] N-butylcarbamate?
The InChIKey is ATFRLYICTFAUGT-BJLULRBRSA-N. The full InChI is InChI=1S/C81H96N6O18.C58H67N5O9/c1-10-13-40-82-76(91)103-67-46-70(79(94,55-16-28-61(97-4)29-17-55)56-18-30-62(98-5)31-19-56)85(49-67)73(88)52-43-53(74(89)86-50-68(104-77(92)83-41-14-11-2)47-71(86)80(95,57-20-32-63(99-6)33-21-57)58-22-34-64(100-7)35-23-58)45-54(44-52)75(90)87-51-69(105-78(93)84-42-15-12-3)48-72(87)81(96,59-24-36-65(101-8)37-25-59)60-26-38-66(102-9)39-27-60;1-3-5-30-59-55(67)71-48-37-50(57(69,44-22-12-7-13-23-44)45-24-14-8-15-25-45)62(39-48)53(65)42-34-41(52(64)61-32-20-11-21-33-61)35-43(36-42)54(66)63-40-49(72-56(68)60-31-6-4-2)38-51(63)58(70,46-26-16-9-17-27-46)47-28-18-10-19-29-47/h16-39,43-45,67-72,94-96H,10-15,40-42,46-51H2,1-9H3,(H,82,91)(H,83,92)(H,84,93);7-10,12-19,22-29,34-36,48-51,69-70H,3-6,11,20-21,30-33,37-40H2,1-2H3,(H,59,67)(H,60,68)/t67-,68-,69-,70+,71+,72+;48-,49-,50+,51+/m11/s1.
What are the key properties of [(3R,5S)-1-[3,5-bis[(2S,4R)-4-(butylcarbamoyloxy)-2-[hydroxy-bis(4-methoxyphenyl)methyl]pyrrolidine-1-carbonyl]benzoyl]-5-[hydroxy-bis(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-butylcarbamate;[(3R,5S)-1-[3-[(2S,4R)-4-(butylcarbamoyloxy)-2-[hydroxy(diphenyl)methyl]pyrrolidine-1-carbonyl]-5-(piperidine-1-carbonyl)benzoyl]-5-[hydroxy(diphenyl)methyl]pyrrolidin-3-yl] N-butylcarbamate?
[(3R,5S)-1-[3,5-bis[(2S,4R)-4-(butylcarbamoyloxy)-2-[hydroxy-bis(4-methoxyphenyl)methyl]pyrrolidine-1-carbonyl]benzoyl]-5-[hydroxy-bis(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-butylcarbamate;[(3R,5S)-1-[3-[(2S,4R)-4-(butylcarbamoyloxy)-2-[hydroxy(diphenyl)methyl]pyrrolidine-1-carbonyl]-5-(piperidine-1-carbonyl)benzoyl]-5-[hydroxy(diphenyl)methyl]pyrrolidin-3-yl] N-butylcarbamate has a molecular weight of 2419.88 g/mol, XLogP of 19.28, 47 rotatable bonds, 10 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-1-[3,5-bis[(2S,4R)-4-(butylcarbamoyloxy)-2-[hydroxy-bis(4-methoxyphenyl)methyl]pyrrolidine-1-carbonyl]benzoyl]-5-[hydroxy-bis(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-butylcarbamate;[(3R,5S)-1-[3-[(2S,4R)-4-(butylcarbamoyloxy)-2-[hydroxy(diphenyl)methyl]pyrrolidine-1-carbonyl]-5-(piperidine-1-carbonyl)benzoyl]-5-[hydroxy(diphenyl)methyl]pyrrolidin-3-yl] N-butylcarbamate is sourced from PubChem (CID 157223148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).