(2S,3R,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-2-[2-(1,3-benzodioxol-4-yl)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid;tris((2S,3R,4S)-4-(4-methoxyphenyl)-1,2-dimethylpyrrolidine-3-carboxylic acid)

C77H98N6O17 — CID 161355634

IUPAC(2S,3R,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-2-[2-(1,3-benzodioxol-4-yl)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid;tris((2S,3R,4S)-4-(4-methoxyphenyl)-1,2-dimethylpyrrolidine-3-carboxylic acid)
SMILESCCCCN(C(=O)CN1C[C@H](c2cc(OC)c3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCc1cccc2c1OCO2)c1cccc(CN)c1.COc1ccc([C@H]2CN(C)[C@@H](C)[C@@H]2C(=O)O)cc1.COc1ccc([C@H]2CN(C)[C@@H](C)[C@@H]2C(=O)O)cc1.COc1ccc([C@H]2CN(C)[C@@H](C)[C@@H]2C(=O)O)cc1
InChIInChI=1S/C35H41N3O8.3C14H19NO3/c1-3-4-13-38(25-9-5-7-22(14-25)17-36)31(39)19-37-18-26(24-15-29(42-2)34-30(16-24)44-21-46-34)32(35(40)41)27(37)12-11-23-8-6-10-28-33(23)45-20-43-28;3*1-9-13(14(16)17)12(8-15(9)2)10-4-6-11(18-3)7-5-10/h5-10,14-16,26-27,32H,3-4,11-13,17-21,36H2,1-2H3,(H,40,41);3*4-7,9,12-13H,8H2,1-3H3,(H,16,17)/t26-,27+,32-;3*9-,12+,13-/m1000/s1
InChIKeyVOMUKJYYTYUXDC-FEHXGSTJSA-N
MW1379.66 g/mol
LogP9.99
Rot. Bonds22

About (2S,3R,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-2-[2-(1,3-benzodioxol-4-yl)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid;tris((2S,3R,4S)-4-(4-methoxyphenyl)-1,2-dimethylpyrrolidine-3-carboxylic acid)

(2S,3R,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-2-[2-(1,3-benzodioxol-4-yl)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid;tris((2S,3R,4S)-4-(4-methoxyphenyl)-1,2-dimethylpyrrolidine-3-carboxylic acid) (PubChem CID 161355634) has the molecular formula C77H98N6O17 and a molecular weight of 1379.66 g/mol. Its IUPAC name is (2S,3R,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-2-[2-(1,3-benzodioxol-4-yl)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid;tris((2S,3R,4S)-4-(4-methoxyphenyl)-1,2-dimethylpyrrolidine-3-carboxylic acid).

Molecular Properties

Compound Name(2S,3R,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-2-[2-(1,3-benzodioxol-4-yl)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid;tris((2S,3R,4S)-4-(4-methoxyphenyl)-1,2-dimethylpyrrolidine-3-carboxylic acid)
PubChem CID161355634
Molecular FormulaC77H98N6O17
Molecular Weight1379.66 g/mol
Exact Mass1378.70
IUPAC Name(2S,3R,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-2-[2-(1,3-benzodioxol-4-yl)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid;tris((2S,3R,4S)-4-(4-methoxyphenyl)-1,2-dimethylpyrrolidine-3-carboxylic acid)
SMILESCCCCN(C(=O)CN1C[C@H](c2cc(OC)c3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCc1cccc2c1OCO2)c1cccc(CN)c1.COc1ccc([C@H]2CN(C)[C@@H](C)[C@@H]2C(=O)O)cc1.COc1ccc([C@H]2CN(C)[C@@H](C)[C@@H]2C(=O)O)cc1.COc1ccc([C@H]2CN(C)[C@@H](C)[C@@H]2C(=O)O)cc1
InChIInChI=1S/C35H41N3O8.3C14H19NO3/c1-3-4-13-38(25-9-5-7-22(14-25)17-36)31(39)19-37-18-26(24-15-29(42-2)34-30(16-24)44-21-46-34)32(35(40)41)27(37)12-11-23-8-6-10-28-33(23)45-20-43-28;3*1-9-13(14(16)17)12(8-15(9)2)10-4-6-11(18-3)7-5-10/h5-10,14-16,26-27,32H,3-4,11-13,17-21,36H2,1-2H3,(H,40,41);3*4-7,9,12-13H,8H2,1-3H3,(H,16,17)/t26-,27+,32-;3*9-,12+,13-/m1000/s1
InChIKeyVOMUKJYYTYUXDC-FEHXGSTJSA-N
XLogP9.99
TPSA282.33 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds22
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001379.66
LogP ≤ 59.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Analyze (2S,3R,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-2-[2-(1,3-benzodioxol-4-yl)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid;tris((2S,3R,4S)-4-(4-methoxyphenyl)-1,2-dimethylpyrrolidine-3-carboxylic acid) with MolForge

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Related Compounds

4-[[2-[(2S,3R,4S)-2-[2-(1,3-benzodioxol-4-yl)ethyl]-3-carboxy-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetyl]-butylamino]butyl-trimethylazanium;tris((2S,3R,4S)-4-(4-methoxyphenyl)-1,2-dimethylpyrrolidine-3-carboxylic acid)
CID 159871578
1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(5-methyl-1,3-oxazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid
CID 20830198
1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(1,3-oxazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid
CID 20830202
(2S,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-methoxyphenoxy)ethyl]pyrrolidine-3-carboxylic acid
CID 54027799
(2S,3R,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
CID 58849193
1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-2-[2-(1,3-benzodioxol-4-yl)ethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)pyrrolidine-3-carboxylic acid
CID 20830141
anisole;[3-[butyl-[2-[(2S,3R,4S)-3-carboxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-methoxyphenoxy)ethyl]pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium;tris((2S,3R,4S)-2-ethyl-4-(4-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid)
CID 162205097
(2S,3R,4S)-1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-2-[2-(1,3-benzodioxol-4-yl)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
CID 58849153
(2R,3R,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[(2-oxopyrrolidin-1-yl)methyl]pyrrolidine-3-carboxylic acid
CID 58849288
2-[2-(1,3-benzodioxol-4-yl)ethyl]-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
CID 20869841
(2S,4S)-2-[2-[acetyl(methyl)amino]ethyl]-1-[2-(N-butyl-3-ethylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
CID 54455010
(2S,3R,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-2-[2-(1,3-dioxolan-2-yl)ethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]pyrrolidine-3-carboxylic acid
CID 71107453

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-2-[2-(1,3-benzodioxol-4-yl)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid;tris((2S,3R,4S)-4-(4-methoxyphenyl)-1,2-dimethylpyrrolidine-3-carboxylic acid)?
The IUPAC name of (2S,3R,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-2-[2-(1,3-benzodioxol-4-yl)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid;tris((2S,3R,4S)-4-(4-methoxyphenyl)-1,2-dimethylpyrrolidine-3-carboxylic acid) (CID 161355634) is (2S,3R,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-2-[2-(1,3-benzodioxol-4-yl)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid;tris((2S,3R,4S)-4-(4-methoxyphenyl)-1,2-dimethylpyrrolidine-3-carboxylic acid).
What is the SMILES notation for (2S,3R,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-2-[2-(1,3-benzodioxol-4-yl)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid;tris((2S,3R,4S)-4-(4-methoxyphenyl)-1,2-dimethylpyrrolidine-3-carboxylic acid)?
The canonical SMILES for (2S,3R,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-2-[2-(1,3-benzodioxol-4-yl)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid;tris((2S,3R,4S)-4-(4-methoxyphenyl)-1,2-dimethylpyrrolidine-3-carboxylic acid) is CCCCN(C(=O)CN1C[C@H](c2cc(OC)c3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCc1cccc2c1OCO2)c1cccc(CN)c1.COc1ccc([C@H]2CN(C)[C@@H](C)[C@@H]2C(=O)O)cc1.COc1ccc([C@H]2CN(C)[C@@H](C)[C@@H]2C(=O)O)cc1.COc1ccc([C@H]2CN(C)[C@@H](C)[C@@H]2C(=O)O)cc1.
What is the InChIKey of (2S,3R,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-2-[2-(1,3-benzodioxol-4-yl)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid;tris((2S,3R,4S)-4-(4-methoxyphenyl)-1,2-dimethylpyrrolidine-3-carboxylic acid)?
The InChIKey is VOMUKJYYTYUXDC-FEHXGSTJSA-N. The full InChI is InChI=1S/C35H41N3O8.3C14H19NO3/c1-3-4-13-38(25-9-5-7-22(14-25)17-36)31(39)19-37-18-26(24-15-29(42-2)34-30(16-24)44-21-46-34)32(35(40)41)27(37)12-11-23-8-6-10-28-33(23)45-20-43-28;3*1-9-13(14(16)17)12(8-15(9)2)10-4-6-11(18-3)7-5-10/h5-10,14-16,26-27,32H,3-4,11-13,17-21,36H2,1-2H3,(H,40,41);3*4-7,9,12-13H,8H2,1-3H3,(H,16,17)/t26-,27+,32-;3*9-,12+,13-/m1000/s1.
What are the key properties of (2S,3R,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-2-[2-(1,3-benzodioxol-4-yl)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid;tris((2S,3R,4S)-4-(4-methoxyphenyl)-1,2-dimethylpyrrolidine-3-carboxylic acid)?
(2S,3R,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-2-[2-(1,3-benzodioxol-4-yl)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid;tris((2S,3R,4S)-4-(4-methoxyphenyl)-1,2-dimethylpyrrolidine-3-carboxylic acid) has a molecular weight of 1379.66 g/mol, XLogP of 9.99, 22 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-2-[2-(1,3-benzodioxol-4-yl)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid;tris((2S,3R,4S)-4-(4-methoxyphenyl)-1,2-dimethylpyrrolidine-3-carboxylic acid) is sourced from PubChem (CID 161355634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).