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

C124H150N10O22 — CID 157453900

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

[(3R,5S)-1-[3-[(2S,4R)-4-(butylcarbamoyloxy)-2-[hydroxy-bis(4-methoxyphenyl)methyl]pyrrolidine-1-carbonyl]-5-(piperidine-1-carbonyl)benzoyl]-5-[hydroxy-bis(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-butylcarbamate;[(3R,5S)-1-[3-[(2S,4R)-4-(butylcarbamoyloxy)-2-[hydroxy-bis(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]-5-(piperidine-1-carbonyl)benzoyl]-5-[hydroxy-bis(4-methylphenyl)methyl]pyrrolidin-3-yl] N-butylcarbamate (PubChem CID 157453900) has the molecular formula C124H150N10O22 and a molecular weight of 2132.61 g/mol. Its IUPAC name is [(3R,5S)-1-[3-[(2S,4R)-4-(butylcarbamoyloxy)-2-[hydroxy-bis(4-methoxyphenyl)methyl]pyrrolidine-1-carbonyl]-5-(piperidine-1-carbonyl)benzoyl]-5-[hydroxy-bis(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-butylcarbamate;[(3R,5S)-1-[3-[(2S,4R)-4-(butylcarbamoyloxy)-2-[hydroxy-bis(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]-5-(piperidine-1-carbonyl)benzoyl]-5-[hydroxy-bis(4-methylphenyl)methyl]pyrrolidin-3-yl] N-butylcarbamate.

Molecular Properties

• Compound Name: [(3R,5S)-1-[3-[(2S,4R)-4-(butylcarbamoyloxy)-2-[hydroxy-bis(4-methoxyphenyl)methyl]pyrrolidine-1-carbonyl]-5-(piperidine-1-carbonyl)benzoyl]-5-[hydroxy-bis(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-butylcarbamate;[(3R,5S)-1-[3-[(2S,4R)-4-(butylcarbamoyloxy)-2-[hydroxy-bis(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]-5-(piperidine-1-carbonyl)benzoyl]-5-[hydroxy-bis(4-methylphenyl)methyl]pyrrolidin-3-yl] N-butylcarbamate
• PubChem CID: 157453900
• Molecular Formula: C124H150N10O22
• Molecular Weight: 2132.61 g/mol
• Exact Mass: 2131.09
• IUPAC Name: [(3R,5S)-1-[3-[(2S,4R)-4-(butylcarbamoyloxy)-2-[hydroxy-bis(4-methoxyphenyl)methyl]pyrrolidine-1-carbonyl]-5-(piperidine-1-carbonyl)benzoyl]-5-[hydroxy-bis(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-butylcarbamate;[(3R,5S)-1-[3-[(2S,4R)-4-(butylcarbamoyloxy)-2-[hydroxy-bis(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]-5-(piperidine-1-carbonyl)benzoyl]-5-[hydroxy-bis(4-methylphenyl)methyl]pyrrolidin-3-yl] N-butylcarbamate
• SMILES: CCCCNC(=O)O[C@@H]1C[C@@H](C(O)(c2ccc(C)cc2)c2ccc(C)cc2)N(C(=O)c2cc(C(=O)N3CCCCC3)cc(C(=O)N3C[C@H](OC(=O)NCCCC)C[C@H]3C(O)(c3ccc(C)cc3)c3ccc(C)cc3)c2)C1.CCCCNC(=O)O[C@@H]1C[C@@H](C(O)(c2ccc(OC)cc2)c2ccc(OC)cc2)N(C(=O)c2cc(C(=O)N3CCCCC3)cc(C(=O)N3C[C@H](OC(=O)NCCCC)C[C@H]3C(O)(c3ccc(OC)cc3)c3ccc(OC)cc3)c2)C1
• InChI: InChI=1S/C62H75N5O13.C62H75N5O9/c1-7-9-30-63-59(71)79-52-37-54(61(73,44-14-22-48(75-3)23-15-44)45-16-24-49(76-4)25-17-45)66(39-52)57(69)42-34-41(56(68)65-32-12-11-13-33-65)35-43(36-42)58(70)67-40-53(80-60(72)64-31-10-8-2)38-55(67)62(74,46-18-26-50(77-5)27-19-46)47-20-28-51(78-6)29-21-47;1-7-9-30-63-59(71)75-52-37-54(61(73,48-22-14-41(3)15-23-48)49-24-16-42(4)17-25-49)66(39-52)57(69)46-34-45(56(68)65-32-12-11-13-33-65)35-47(36-46)58(70)67-40-53(76-60(72)64-31-10-8-2)38-55(67)62(74,50-26-18-43(5)19-27-50)51-28-20-44(6)21-29-51/h14-29,34-36,52-55,73-74H,7-13,30-33,37-40H2,1-6H3,(H,63,71)(H,64,72);14-29,34-36,52-55,73-74H,7-13,30-33,37-40H2,1-6H3,(H,63,71)(H,64,72)/t2*52-,53-,54+,55+/m11/s1
• InChIKey: BTCVGGPSAZKWED-OFHAVNDXSA-N
• XLogP: 18.08
• TPSA: 393.02 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 38
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2132.61
LogP ≤ 5	18.08
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-1-[3-[(2S,4R)-4-(butylcarbamoyloxy)-2-[hydroxy-bis(4-methoxyphenyl)methyl]pyrrolidine-1-carbonyl]-5-(piperidine-1-carbonyl)benzoyl]-5-[hydroxy-bis(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-butylcarbamate;[(3R,5S)-1-[3-[(2S,4R)-4-(butylcarbamoyloxy)-2-[hydroxy-bis(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]-5-(piperidine-1-carbonyl)benzoyl]-5-[hydroxy-bis(4-methylphenyl)methyl]pyrrolidin-3-yl] N-butylcarbamate?

The IUPAC name of [(3R,5S)-1-[3-[(2S,4R)-4-(butylcarbamoyloxy)-2-[hydroxy-bis(4-methoxyphenyl)methyl]pyrrolidine-1-carbonyl]-5-(piperidine-1-carbonyl)benzoyl]-5-[hydroxy-bis(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-butylcarbamate;[(3R,5S)-1-[3-[(2S,4R)-4-(butylcarbamoyloxy)-2-[hydroxy-bis(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]-5-(piperidine-1-carbonyl)benzoyl]-5-[hydroxy-bis(4-methylphenyl)methyl]pyrrolidin-3-yl] N-butylcarbamate (CID 157453900) is [(3R,5S)-1-[3-[(2S,4R)-4-(butylcarbamoyloxy)-2-[hydroxy-bis(4-methoxyphenyl)methyl]pyrrolidine-1-carbonyl]-5-(piperidine-1-carbonyl)benzoyl]-5-[hydroxy-bis(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-butylcarbamate;[(3R,5S)-1-[3-[(2S,4R)-4-(butylcarbamoyloxy)-2-[hydroxy-bis(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]-5-(piperidine-1-carbonyl)benzoyl]-5-[hydroxy-bis(4-methylphenyl)methyl]pyrrolidin-3-yl] N-butylcarbamate.

What is the SMILES notation for [(3R,5S)-1-[3-[(2S,4R)-4-(butylcarbamoyloxy)-2-[hydroxy-bis(4-methoxyphenyl)methyl]pyrrolidine-1-carbonyl]-5-(piperidine-1-carbonyl)benzoyl]-5-[hydroxy-bis(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-butylcarbamate;[(3R,5S)-1-[3-[(2S,4R)-4-(butylcarbamoyloxy)-2-[hydroxy-bis(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]-5-(piperidine-1-carbonyl)benzoyl]-5-[hydroxy-bis(4-methylphenyl)methyl]pyrrolidin-3-yl] N-butylcarbamate?

The canonical SMILES for [(3R,5S)-1-[3-[(2S,4R)-4-(butylcarbamoyloxy)-2-[hydroxy-bis(4-methoxyphenyl)methyl]pyrrolidine-1-carbonyl]-5-(piperidine-1-carbonyl)benzoyl]-5-[hydroxy-bis(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-butylcarbamate;[(3R,5S)-1-[3-[(2S,4R)-4-(butylcarbamoyloxy)-2-[hydroxy-bis(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]-5-(piperidine-1-carbonyl)benzoyl]-5-[hydroxy-bis(4-methylphenyl)methyl]pyrrolidin-3-yl] N-butylcarbamate is CCCCNC(=O)O[C@@H]1C[C@@H](C(O)(c2ccc(C)cc2)c2ccc(C)cc2)N(C(=O)c2cc(C(=O)N3CCCCC3)cc(C(=O)N3C[C@H](OC(=O)NCCCC)C[C@H]3C(O)(c3ccc(C)cc3)c3ccc(C)cc3)c2)C1.CCCCNC(=O)O[C@@H]1C[C@@H](C(O)(c2ccc(OC)cc2)c2ccc(OC)cc2)N(C(=O)c2cc(C(=O)N3CCCCC3)cc(C(=O)N3C[C@H](OC(=O)NCCCC)C[C@H]3C(O)(c3ccc(OC)cc3)c3ccc(OC)cc3)c2)C1.

What is the InChIKey of [(3R,5S)-1-[3-[(2S,4R)-4-(butylcarbamoyloxy)-2-[hydroxy-bis(4-methoxyphenyl)methyl]pyrrolidine-1-carbonyl]-5-(piperidine-1-carbonyl)benzoyl]-5-[hydroxy-bis(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-butylcarbamate;[(3R,5S)-1-[3-[(2S,4R)-4-(butylcarbamoyloxy)-2-[hydroxy-bis(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]-5-(piperidine-1-carbonyl)benzoyl]-5-[hydroxy-bis(4-methylphenyl)methyl]pyrrolidin-3-yl] N-butylcarbamate?

The InChIKey is BTCVGGPSAZKWED-OFHAVNDXSA-N. The full InChI is InChI=1S/C62H75N5O13.C62H75N5O9/c1-7-9-30-63-59(71)79-52-37-54(61(73,44-14-22-48(75-3)23-15-44)45-16-24-49(76-4)25-17-45)66(39-52)57(69)42-34-41(56(68)65-32-12-11-13-33-65)35-43(36-42)58(70)67-40-53(80-60(72)64-31-10-8-2)38-55(67)62(74,46-18-26-50(77-5)27-19-46)47-20-28-51(78-6)29-21-47;1-7-9-30-63-59(71)75-52-37-54(61(73,48-22-14-41(3)15-23-48)49-24-16-42(4)17-25-49)66(39-52)57(69)46-34-45(56(68)65-32-12-11-13-33-65)35-47(36-46)58(70)67-40-53(76-60(72)64-31-10-8-2)38-55(67)62(74,50-26-18-43(5)19-27-50)51-28-20-44(6)21-29-51/h14-29,34-36,52-55,73-74H,7-13,30-33,37-40H2,1-6H3,(H,63,71)(H,64,72);14-29,34-36,52-55,73-74H,7-13,30-33,37-40H2,1-6H3,(H,63,71)(H,64,72)/t2*52-,53-,54+,55+/m11/s1.

What are the key properties of [(3R,5S)-1-[3-[(2S,4R)-4-(butylcarbamoyloxy)-2-[hydroxy-bis(4-methoxyphenyl)methyl]pyrrolidine-1-carbonyl]-5-(piperidine-1-carbonyl)benzoyl]-5-[hydroxy-bis(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-butylcarbamate;[(3R,5S)-1-[3-[(2S,4R)-4-(butylcarbamoyloxy)-2-[hydroxy-bis(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]-5-(piperidine-1-carbonyl)benzoyl]-5-[hydroxy-bis(4-methylphenyl)methyl]pyrrolidin-3-yl] N-butylcarbamate?

[(3R,5S)-1-[3-[(2S,4R)-4-(butylcarbamoyloxy)-2-[hydroxy-bis(4-methoxyphenyl)methyl]pyrrolidine-1-carbonyl]-5-(piperidine-1-carbonyl)benzoyl]-5-[hydroxy-bis(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-butylcarbamate;[(3R,5S)-1-[3-[(2S,4R)-4-(butylcarbamoyloxy)-2-[hydroxy-bis(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]-5-(piperidine-1-carbonyl)benzoyl]-5-[hydroxy-bis(4-methylphenyl)methyl]pyrrolidin-3-yl] N-butylcarbamate has a molecular weight of 2132.61 g/mol, XLogP of 18.08, 38 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S)-1-[3-[(2S,4R)-4-(butylcarbamoyloxy)-2-[hydroxy-bis(4-methoxyphenyl)methyl]pyrrolidine-1-carbonyl]-5-(piperidine-1-carbonyl)benzoyl]-5-[hydroxy-bis(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-butylcarbamate;[(3R,5S)-1-[3-[(2S,4R)-4-(butylcarbamoyloxy)-2-[hydroxy-bis(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]-5-(piperidine-1-carbonyl)benzoyl]-5-[hydroxy-bis(4-methylphenyl)methyl]pyrrolidin-3-yl] N-butylcarbamate is sourced from PubChem (CID 157453900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).