(3S,4S)-1-[4-[(3S,4S)-3,4-bis[2-(4-methoxyphenyl)ethylcarbamoyl]pyrrolidine-1-carbonyl]benzoyl]-3-N,4-N-bis[2-(4-methoxyphenyl)ethyl]pyrrolidine-3,4-dicarboxamide

C56H64N6O10 — CID 171354347

IUPAC(3S,4S)-1-[4-[(3S,4S)-3,4-bis[2-(4-methoxyphenyl)ethylcarbamoyl]pyrrolidine-1-carbonyl]benzoyl]-3-N,4-N-bis[2-(4-methoxyphenyl)ethyl]pyrrolidine-3,4-dicarboxamide
SMILESCOc1ccc(CCNC(=O)[C@@H]2CN(C(=O)c3ccc(C(=O)N4C[C@@H](C(=O)NCCc5ccc(OC)cc5)[C@H](C(=O)NCCc5ccc(OC)cc5)C4)cc3)C[C@H]2C(=O)NCCc2ccc(OC)cc2)cc1
InChIInChI=1S/C56H64N6O10/c1-69-43-17-5-37(6-18-43)25-29-57-51(63)47-33-61(34-48(47)52(64)58-30-26-38-7-19-44(70-2)20-8-38)55(67)41-13-15-42(16-14-41)56(68)62-35-49(53(65)59-31-27-39-9-21-45(71-3)22-10-39)50(36-62)54(66)60-32-28-40-11-23-46(72-4)24-12-40/h5-24,47-50H,25-36H2,1-4H3,(H,57,63)(H,58,64)(H,59,65)(H,60,66)/t47-,48-,49-,50-/m1/s1
InChIKeyWFMNAZPGUBONGV-SGGCHTPCSA-N
MW981.16 g/mol
LogP4.53
Rot. Bonds22

About (3S,4S)-1-[4-[(3S,4S)-3,4-bis[2-(4-methoxyphenyl)ethylcarbamoyl]pyrrolidine-1-carbonyl]benzoyl]-3-N,4-N-bis[2-(4-methoxyphenyl)ethyl]pyrrolidine-3,4-dicarboxamide

(3S,4S)-1-[4-[(3S,4S)-3,4-bis[2-(4-methoxyphenyl)ethylcarbamoyl]pyrrolidine-1-carbonyl]benzoyl]-3-N,4-N-bis[2-(4-methoxyphenyl)ethyl]pyrrolidine-3,4-dicarboxamide (PubChem CID 171354347) has the molecular formula C56H64N6O10 and a molecular weight of 981.16 g/mol. Its IUPAC name is (3S,4S)-1-[4-[(3S,4S)-3,4-bis[2-(4-methoxyphenyl)ethylcarbamoyl]pyrrolidine-1-carbonyl]benzoyl]-3-N,4-N-bis[2-(4-methoxyphenyl)ethyl]pyrrolidine-3,4-dicarboxamide.

Molecular Properties

Compound Name(3S,4S)-1-[4-[(3S,4S)-3,4-bis[2-(4-methoxyphenyl)ethylcarbamoyl]pyrrolidine-1-carbonyl]benzoyl]-3-N,4-N-bis[2-(4-methoxyphenyl)ethyl]pyrrolidine-3,4-dicarboxamide
PubChem CID171354347
Molecular FormulaC56H64N6O10
Molecular Weight981.16 g/mol
Exact Mass980.47
IUPAC Name(3S,4S)-1-[4-[(3S,4S)-3,4-bis[2-(4-methoxyphenyl)ethylcarbamoyl]pyrrolidine-1-carbonyl]benzoyl]-3-N,4-N-bis[2-(4-methoxyphenyl)ethyl]pyrrolidine-3,4-dicarboxamide
SMILESCOc1ccc(CCNC(=O)[C@@H]2CN(C(=O)c3ccc(C(=O)N4C[C@@H](C(=O)NCCc5ccc(OC)cc5)[C@H](C(=O)NCCc5ccc(OC)cc5)C4)cc3)C[C@H]2C(=O)NCCc2ccc(OC)cc2)cc1
InChIInChI=1S/C56H64N6O10/c1-69-43-17-5-37(6-18-43)25-29-57-51(63)47-33-61(34-48(47)52(64)58-30-26-38-7-19-44(70-2)20-8-38)55(67)41-13-15-42(16-14-41)56(68)62-35-49(53(65)59-31-27-39-9-21-45(71-3)22-10-39)50(36-62)54(66)60-32-28-40-11-23-46(72-4)24-12-40/h5-24,47-50H,25-36H2,1-4H3,(H,57,63)(H,58,64)(H,59,65)(H,60,66)/t47-,48-,49-,50-/m1/s1
InChIKeyWFMNAZPGUBONGV-SGGCHTPCSA-N
XLogP4.53
TPSA193.94 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms72
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500981.16
LogP ≤ 54.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (3S,4S)-1-[4-[(3S,4S)-3,4-bis[2-(4-methoxyphenyl)ethylcarbamoyl]pyrrolidine-1-carbonyl]benzoyl]-3-N,4-N-bis[2-(4-methoxyphenyl)ethyl]pyrrolidine-3,4-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[4-[(3S,4S)-3,4-bis[2-(4-methoxyphenyl)ethylcarbamoyl]pyrrolidine-1-carbonyl]benzoyl]-3-N,4-N-bis[2-(4-methoxyphenyl)ethyl]pyrrolidine-3,4-dicarboxamide?
The IUPAC name of (3S,4S)-1-[4-[(3S,4S)-3,4-bis[2-(4-methoxyphenyl)ethylcarbamoyl]pyrrolidine-1-carbonyl]benzoyl]-3-N,4-N-bis[2-(4-methoxyphenyl)ethyl]pyrrolidine-3,4-dicarboxamide (CID 171354347) is (3S,4S)-1-[4-[(3S,4S)-3,4-bis[2-(4-methoxyphenyl)ethylcarbamoyl]pyrrolidine-1-carbonyl]benzoyl]-3-N,4-N-bis[2-(4-methoxyphenyl)ethyl]pyrrolidine-3,4-dicarboxamide.
What is the SMILES notation for (3S,4S)-1-[4-[(3S,4S)-3,4-bis[2-(4-methoxyphenyl)ethylcarbamoyl]pyrrolidine-1-carbonyl]benzoyl]-3-N,4-N-bis[2-(4-methoxyphenyl)ethyl]pyrrolidine-3,4-dicarboxamide?
The canonical SMILES for (3S,4S)-1-[4-[(3S,4S)-3,4-bis[2-(4-methoxyphenyl)ethylcarbamoyl]pyrrolidine-1-carbonyl]benzoyl]-3-N,4-N-bis[2-(4-methoxyphenyl)ethyl]pyrrolidine-3,4-dicarboxamide is COc1ccc(CCNC(=O)[C@@H]2CN(C(=O)c3ccc(C(=O)N4C[C@@H](C(=O)NCCc5ccc(OC)cc5)[C@H](C(=O)NCCc5ccc(OC)cc5)C4)cc3)C[C@H]2C(=O)NCCc2ccc(OC)cc2)cc1.
What is the InChIKey of (3S,4S)-1-[4-[(3S,4S)-3,4-bis[2-(4-methoxyphenyl)ethylcarbamoyl]pyrrolidine-1-carbonyl]benzoyl]-3-N,4-N-bis[2-(4-methoxyphenyl)ethyl]pyrrolidine-3,4-dicarboxamide?
The InChIKey is WFMNAZPGUBONGV-SGGCHTPCSA-N. The full InChI is InChI=1S/C56H64N6O10/c1-69-43-17-5-37(6-18-43)25-29-57-51(63)47-33-61(34-48(47)52(64)58-30-26-38-7-19-44(70-2)20-8-38)55(67)41-13-15-42(16-14-41)56(68)62-35-49(53(65)59-31-27-39-9-21-45(71-3)22-10-39)50(36-62)54(66)60-32-28-40-11-23-46(72-4)24-12-40/h5-24,47-50H,25-36H2,1-4H3,(H,57,63)(H,58,64)(H,59,65)(H,60,66)/t47-,48-,49-,50-/m1/s1.
What are the key properties of (3S,4S)-1-[4-[(3S,4S)-3,4-bis[2-(4-methoxyphenyl)ethylcarbamoyl]pyrrolidine-1-carbonyl]benzoyl]-3-N,4-N-bis[2-(4-methoxyphenyl)ethyl]pyrrolidine-3,4-dicarboxamide?
(3S,4S)-1-[4-[(3S,4S)-3,4-bis[2-(4-methoxyphenyl)ethylcarbamoyl]pyrrolidine-1-carbonyl]benzoyl]-3-N,4-N-bis[2-(4-methoxyphenyl)ethyl]pyrrolidine-3,4-dicarboxamide has a molecular weight of 981.16 g/mol, XLogP of 4.53, 22 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[4-[(3S,4S)-3,4-bis[2-(4-methoxyphenyl)ethylcarbamoyl]pyrrolidine-1-carbonyl]benzoyl]-3-N,4-N-bis[2-(4-methoxyphenyl)ethyl]pyrrolidine-3,4-dicarboxamide is sourced from PubChem (CID 171354347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).