methyl 4-[2-[[(3R,4R)-1-[4-[(3R,4R)-3,4-bis[2-(4-methoxycarbonylphenyl)ethylcarbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-[2-(4-methoxycarbonylphenyl)ethylcarbamoyl]pyrrolidine-3-carbonyl]amino]ethyl]benzoate

C60H64N6O14 — CID 154970875

IUPACmethyl 4-[2-[[(3R,4R)-1-[4-[(3R,4R)-3,4-bis[2-(4-methoxycarbonylphenyl)ethylcarbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-[2-(4-methoxycarbonylphenyl)ethylcarbamoyl]pyrrolidine-3-carbonyl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc(CCNC(=O)[C@H]2CN(C(=O)c3ccc(C(=O)N4C[C@H](C(=O)NCCc5ccc(C(=O)OC)cc5)[C@@H](C(=O)NCCc5ccc(C(=O)OC)cc5)C4)cc3)C[C@@H]2C(=O)NCCc2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C60H64N6O14/c1-77-57(73)43-13-5-37(6-14-43)25-29-61-51(67)47-33-65(34-48(47)52(68)62-30-26-38-7-15-44(16-8-38)58(74)78-2)55(71)41-21-23-42(24-22-41)56(72)66-35-49(53(69)63-31-27-39-9-17-45(18-10-39)59(75)79-3)50(36-66)54(70)64-32-28-40-11-19-46(20-12-40)60(76)80-4/h5-24,47-50H,25-36H2,1-4H3,(H,61,67)(H,62,68)(H,63,69)(H,64,70)/t47-,48-,49-,50-/m0/s1
InChIKeyYUEQWLDHHWXDFE-SIAPTGDMSA-N
MW1093.20 g/mol
LogP3.64
Rot. Bonds22

About methyl 4-[2-[[(3R,4R)-1-[4-[(3R,4R)-3,4-bis[2-(4-methoxycarbonylphenyl)ethylcarbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-[2-(4-methoxycarbonylphenyl)ethylcarbamoyl]pyrrolidine-3-carbonyl]amino]ethyl]benzoate

methyl 4-[2-[[(3R,4R)-1-[4-[(3R,4R)-3,4-bis[2-(4-methoxycarbonylphenyl)ethylcarbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-[2-(4-methoxycarbonylphenyl)ethylcarbamoyl]pyrrolidine-3-carbonyl]amino]ethyl]benzoate (PubChem CID 154970875) has the molecular formula C60H64N6O14 and a molecular weight of 1093.20 g/mol. Its IUPAC name is methyl 4-[2-[[(3R,4R)-1-[4-[(3R,4R)-3,4-bis[2-(4-methoxycarbonylphenyl)ethylcarbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-[2-(4-methoxycarbonylphenyl)ethylcarbamoyl]pyrrolidine-3-carbonyl]amino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[[(3R,4R)-1-[4-[(3R,4R)-3,4-bis[2-(4-methoxycarbonylphenyl)ethylcarbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-[2-(4-methoxycarbonylphenyl)ethylcarbamoyl]pyrrolidine-3-carbonyl]amino]ethyl]benzoate
PubChem CID154970875
Molecular FormulaC60H64N6O14
Molecular Weight1093.20 g/mol
Exact Mass1092.45
IUPAC Namemethyl 4-[2-[[(3R,4R)-1-[4-[(3R,4R)-3,4-bis[2-(4-methoxycarbonylphenyl)ethylcarbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-[2-(4-methoxycarbonylphenyl)ethylcarbamoyl]pyrrolidine-3-carbonyl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc(CCNC(=O)[C@H]2CN(C(=O)c3ccc(C(=O)N4C[C@H](C(=O)NCCc5ccc(C(=O)OC)cc5)[C@@H](C(=O)NCCc5ccc(C(=O)OC)cc5)C4)cc3)C[C@@H]2C(=O)NCCc2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C60H64N6O14/c1-77-57(73)43-13-5-37(6-14-43)25-29-61-51(67)47-33-65(34-48(47)52(68)62-30-26-38-7-15-44(16-8-38)58(74)78-2)55(71)41-21-23-42(24-22-41)56(72)66-35-49(53(69)63-31-27-39-9-17-45(18-10-39)59(75)79-3)50(36-66)54(70)64-32-28-40-11-19-46(20-12-40)60(76)80-4/h5-24,47-50H,25-36H2,1-4H3,(H,61,67)(H,62,68)(H,63,69)(H,64,70)/t47-,48-,49-,50-/m0/s1
InChIKeyYUEQWLDHHWXDFE-SIAPTGDMSA-N
XLogP3.64
TPSA262.22 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001093.20
LogP ≤ 53.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze methyl 4-[2-[[(3R,4R)-1-[4-[(3R,4R)-3,4-bis[2-(4-methoxycarbonylphenyl)ethylcarbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-[2-(4-methoxycarbonylphenyl)ethylcarbamoyl]pyrrolidine-3-carbonyl]amino]ethyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[[(3R,4R)-1-[4-[(3R,4R)-3,4-bis[2-(4-methoxycarbonylphenyl)ethylcarbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-[2-(4-methoxycarbonylphenyl)ethylcarbamoyl]pyrrolidine-3-carbonyl]amino]ethyl]benzoate?
The IUPAC name of methyl 4-[2-[[(3R,4R)-1-[4-[(3R,4R)-3,4-bis[2-(4-methoxycarbonylphenyl)ethylcarbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-[2-(4-methoxycarbonylphenyl)ethylcarbamoyl]pyrrolidine-3-carbonyl]amino]ethyl]benzoate (CID 154970875) is methyl 4-[2-[[(3R,4R)-1-[4-[(3R,4R)-3,4-bis[2-(4-methoxycarbonylphenyl)ethylcarbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-[2-(4-methoxycarbonylphenyl)ethylcarbamoyl]pyrrolidine-3-carbonyl]amino]ethyl]benzoate.
What is the SMILES notation for methyl 4-[2-[[(3R,4R)-1-[4-[(3R,4R)-3,4-bis[2-(4-methoxycarbonylphenyl)ethylcarbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-[2-(4-methoxycarbonylphenyl)ethylcarbamoyl]pyrrolidine-3-carbonyl]amino]ethyl]benzoate?
The canonical SMILES for methyl 4-[2-[[(3R,4R)-1-[4-[(3R,4R)-3,4-bis[2-(4-methoxycarbonylphenyl)ethylcarbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-[2-(4-methoxycarbonylphenyl)ethylcarbamoyl]pyrrolidine-3-carbonyl]amino]ethyl]benzoate is COC(=O)c1ccc(CCNC(=O)[C@H]2CN(C(=O)c3ccc(C(=O)N4C[C@H](C(=O)NCCc5ccc(C(=O)OC)cc5)[C@@H](C(=O)NCCc5ccc(C(=O)OC)cc5)C4)cc3)C[C@@H]2C(=O)NCCc2ccc(C(=O)OC)cc2)cc1.
What is the InChIKey of methyl 4-[2-[[(3R,4R)-1-[4-[(3R,4R)-3,4-bis[2-(4-methoxycarbonylphenyl)ethylcarbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-[2-(4-methoxycarbonylphenyl)ethylcarbamoyl]pyrrolidine-3-carbonyl]amino]ethyl]benzoate?
The InChIKey is YUEQWLDHHWXDFE-SIAPTGDMSA-N. The full InChI is InChI=1S/C60H64N6O14/c1-77-57(73)43-13-5-37(6-14-43)25-29-61-51(67)47-33-65(34-48(47)52(68)62-30-26-38-7-15-44(16-8-38)58(74)78-2)55(71)41-21-23-42(24-22-41)56(72)66-35-49(53(69)63-31-27-39-9-17-45(18-10-39)59(75)79-3)50(36-66)54(70)64-32-28-40-11-19-46(20-12-40)60(76)80-4/h5-24,47-50H,25-36H2,1-4H3,(H,61,67)(H,62,68)(H,63,69)(H,64,70)/t47-,48-,49-,50-/m0/s1.
What are the key properties of methyl 4-[2-[[(3R,4R)-1-[4-[(3R,4R)-3,4-bis[2-(4-methoxycarbonylphenyl)ethylcarbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-[2-(4-methoxycarbonylphenyl)ethylcarbamoyl]pyrrolidine-3-carbonyl]amino]ethyl]benzoate?
methyl 4-[2-[[(3R,4R)-1-[4-[(3R,4R)-3,4-bis[2-(4-methoxycarbonylphenyl)ethylcarbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-[2-(4-methoxycarbonylphenyl)ethylcarbamoyl]pyrrolidine-3-carbonyl]amino]ethyl]benzoate has a molecular weight of 1093.20 g/mol, XLogP of 3.64, 22 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[[(3R,4R)-1-[4-[(3R,4R)-3,4-bis[2-(4-methoxycarbonylphenyl)ethylcarbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-[2-(4-methoxycarbonylphenyl)ethylcarbamoyl]pyrrolidine-3-carbonyl]amino]ethyl]benzoate is sourced from PubChem (CID 154970875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).