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

C58H64N6O10 — CID 154586693

IUPACmethyl 4-[2-[[(3R,4R)-1-[4-[(3R,4R)-3,4-bis[2-(4-methylphenyl)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)cc5)[C@@H](C(=O)NCCc5ccc(C)cc5)C4)cc3)C[C@@H]2C(=O)NCCc2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C58H64N6O10/c1-37-5-9-39(10-6-37)25-29-59-51(65)47-33-63(34-48(47)52(66)60-30-26-40-11-7-38(2)8-12-40)55(69)43-21-23-44(24-22-43)56(70)64-35-49(53(67)61-31-27-41-13-17-45(18-14-41)57(71)73-3)50(36-64)54(68)62-32-28-42-15-19-46(20-16-42)58(72)74-4/h5-24,47-50H,25-36H2,1-4H3,(H,59,65)(H,60,66)(H,61,67)(H,62,68)/t47-,48-,49-,50-/m0/s1
InChIKeySSUZSAPJGNEGTA-SIAPTGDMSA-N
MW1005.18 g/mol
LogP4.69
Rot. Bonds20

About methyl 4-[2-[[(3R,4R)-1-[4-[(3R,4R)-3,4-bis[2-(4-methylphenyl)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-methylphenyl)ethylcarbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-[2-(4-methoxycarbonylphenyl)ethylcarbamoyl]pyrrolidine-3-carbonyl]amino]ethyl]benzoate (PubChem CID 154586693) has the molecular formula C58H64N6O10 and a molecular weight of 1005.18 g/mol. Its IUPAC name is methyl 4-[2-[[(3R,4R)-1-[4-[(3R,4R)-3,4-bis[2-(4-methylphenyl)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-methylphenyl)ethylcarbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-[2-(4-methoxycarbonylphenyl)ethylcarbamoyl]pyrrolidine-3-carbonyl]amino]ethyl]benzoate
PubChem CID154586693
Molecular FormulaC58H64N6O10
Molecular Weight1005.18 g/mol
Exact Mass1004.47
IUPAC Namemethyl 4-[2-[[(3R,4R)-1-[4-[(3R,4R)-3,4-bis[2-(4-methylphenyl)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)cc5)[C@@H](C(=O)NCCc5ccc(C)cc5)C4)cc3)C[C@@H]2C(=O)NCCc2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C58H64N6O10/c1-37-5-9-39(10-6-37)25-29-59-51(65)47-33-63(34-48(47)52(66)60-30-26-40-11-7-38(2)8-12-40)55(69)43-21-23-44(24-22-43)56(70)64-35-49(53(67)61-31-27-41-13-17-45(18-14-41)57(71)73-3)50(36-64)54(68)62-32-28-42-15-19-46(20-16-42)58(72)74-4/h5-24,47-50H,25-36H2,1-4H3,(H,59,65)(H,60,66)(H,61,67)(H,62,68)/t47-,48-,49-,50-/m0/s1
InChIKeySSUZSAPJGNEGTA-SIAPTGDMSA-N
XLogP4.69
TPSA209.62 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms74
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001005.18
LogP ≤ 54.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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

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Related Compounds

12-[[(3S,4S)-1-[4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-3-carbonyl]amino]dodecyl 2-cyanoacetate
CID 168269058
methyl 10-[[(3S,4S)-1-[4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-3-carbonyl]amino]decanoate
CID 168273096
12-[[(3S,4S)-1-[4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-3-carbonyl]amino]dodecyl 2-aminoacetate
CID 168273788
12-[[(3S,4S)-1-[4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-3-carbonyl]amino]dodecyl 2-(phenylmethoxycarbonylamino)acetate
CID 168280234
4-[[2-[12-[[(3S,4S)-1-[4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-3-carbonyl]amino]dodecoxy]-2-oxoethyl]carbamoyl]benzoic acid
CID 168280263
methyl 12-[[(3S,4S)-1-[4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-3-carbonyl]amino]dodecanoate
CID 168280448
12-[[(3S,4S)-1-[4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-3-carbonyl]amino]dodecyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 168285593
4-[12-[[(3S,4S)-1-[4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-3-carbonyl]amino]dodecoxycarbonyl]benzoic acid
CID 168288249
12-[[(3S,4S)-1-[4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-3-carbonyl]amino]dodecyl 4-aminobenzoate
CID 168288407
12-[[(3S,4S)-1-[4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-3-carbonyl]amino]dodecyl acetate
CID 168293172
12-[[(3S,4S)-1-[4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-3-carbonyl]amino]dodecyl 2-phenylmethoxyacetate
CID 168294978
tert-butyl 4-[[2-[12-[[(3S,4S)-1-[4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-3-carbonyl]amino]dodecoxy]-2-oxoethyl]carbamoyl]benzoate
CID 168273278

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[[(3R,4R)-1-[4-[(3R,4R)-3,4-bis[2-(4-methylphenyl)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-methylphenyl)ethylcarbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-[2-(4-methoxycarbonylphenyl)ethylcarbamoyl]pyrrolidine-3-carbonyl]amino]ethyl]benzoate (CID 154586693) is methyl 4-[2-[[(3R,4R)-1-[4-[(3R,4R)-3,4-bis[2-(4-methylphenyl)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-methylphenyl)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-methylphenyl)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)cc5)[C@@H](C(=O)NCCc5ccc(C)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-methylphenyl)ethylcarbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-[2-(4-methoxycarbonylphenyl)ethylcarbamoyl]pyrrolidine-3-carbonyl]amino]ethyl]benzoate?
The InChIKey is SSUZSAPJGNEGTA-SIAPTGDMSA-N. The full InChI is InChI=1S/C58H64N6O10/c1-37-5-9-39(10-6-37)25-29-59-51(65)47-33-63(34-48(47)52(66)60-30-26-40-11-7-38(2)8-12-40)55(69)43-21-23-44(24-22-43)56(70)64-35-49(53(67)61-31-27-41-13-17-45(18-14-41)57(71)73-3)50(36-64)54(68)62-32-28-42-15-19-46(20-16-42)58(72)74-4/h5-24,47-50H,25-36H2,1-4H3,(H,59,65)(H,60,66)(H,61,67)(H,62,68)/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-methylphenyl)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-methylphenyl)ethylcarbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-[2-(4-methoxycarbonylphenyl)ethylcarbamoyl]pyrrolidine-3-carbonyl]amino]ethyl]benzoate has a molecular weight of 1005.18 g/mol, XLogP of 4.69, 20 rotatable bonds, 4 hydrogen bond donors, and 10 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-methylphenyl)ethylcarbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-[2-(4-methoxycarbonylphenyl)ethylcarbamoyl]pyrrolidine-3-carbonyl]amino]ethyl]benzoate is sourced from PubChem (CID 154586693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).