(2S)-3-[3-[[bis[[2-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]-3-methylbenzimidazol-4-yl]methyl]amino]methyl]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid

C46H58N8O6 — CID 176774923

IUPAC(2S)-3-[3-[[bis[[2-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]-3-methylbenzimidazol-4-yl]methyl]amino]methyl]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid
SMILESCn1c(C[C@H](C(=O)O)[C@H]2CCNC2)nc2cccc(CN(Cc3cccc(C[C@H](C(=O)O)[C@H]4CCNC4)c3)Cc3cccc4nc(C[C@H](C(=O)O)[C@H]5CCNC5)n(C)c34)c21
InChIInChI=1S/C46H58N8O6/c1-52-40(20-36(45(57)58)31-13-16-48-23-31)50-38-10-4-8-33(42(38)52)26-54(25-29-7-3-6-28(18-29)19-35(44(55)56)30-12-15-47-22-30)27-34-9-5-11-39-43(34)53(2)41(51-39)21-37(46(59)60)32-14-17-49-24-32/h3-11,18,30-32,35-37,47-49H,12-17,19-27H2,1-2H3,(H,55,56)(H,57,58)(H,59,60)/t30-,31-,32-,35-,36-,37-/m0/s1
InChIKeyFPBDSAREFFTGLC-FSNWJCFFSA-N
MW819.02 g/mol
LogP4.22
Rot. Bonds18

About (2S)-3-[3-[[bis[[2-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]-3-methylbenzimidazol-4-yl]methyl]amino]methyl]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid

(2S)-3-[3-[[bis[[2-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]-3-methylbenzimidazol-4-yl]methyl]amino]methyl]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid (PubChem CID 176774923) has the molecular formula C46H58N8O6 and a molecular weight of 819.02 g/mol. Its IUPAC name is (2S)-3-[3-[[bis[[2-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]-3-methylbenzimidazol-4-yl]methyl]amino]methyl]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[3-[[bis[[2-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]-3-methylbenzimidazol-4-yl]methyl]amino]methyl]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid
PubChem CID176774923
Molecular FormulaC46H58N8O6
Molecular Weight819.02 g/mol
Exact Mass818.45
IUPAC Name(2S)-3-[3-[[bis[[2-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]-3-methylbenzimidazol-4-yl]methyl]amino]methyl]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid
SMILESCn1c(C[C@H](C(=O)O)[C@H]2CCNC2)nc2cccc(CN(Cc3cccc(C[C@H](C(=O)O)[C@H]4CCNC4)c3)Cc3cccc4nc(C[C@H](C(=O)O)[C@H]5CCNC5)n(C)c34)c21
InChIInChI=1S/C46H58N8O6/c1-52-40(20-36(45(57)58)31-13-16-48-23-31)50-38-10-4-8-33(42(38)52)26-54(25-29-7-3-6-28(18-29)19-35(44(55)56)30-12-15-47-22-30)27-34-9-5-11-39-43(34)53(2)41(51-39)21-37(46(59)60)32-14-17-49-24-32/h3-11,18,30-32,35-37,47-49H,12-17,19-27H2,1-2H3,(H,55,56)(H,57,58)(H,59,60)/t30-,31-,32-,35-,36-,37-/m0/s1
InChIKeyFPBDSAREFFTGLC-FSNWJCFFSA-N
XLogP4.22
TPSA186.87 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500819.02
LogP ≤ 54.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze (2S)-3-[3-[[bis[[2-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]-3-methylbenzimidazol-4-yl]methyl]amino]methyl]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid with MolForge

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Related Compounds

3-[1-methyl-6-(2-methylpropyl)benzimidazol-2-yl]-2-pyrrolidin-3-ylpropanoic acid
CID 176775231
3-[3-[3-[3-(2-carboxy-2-pyrrolidin-3-ylethyl)phenyl]propyl]phenyl]-2-pyrrolidin-3-ylpropanoic acid
CID 176760757
(2S)-3-[3-[[[2-[2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]cuban-1-yl]methyl-[[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenyl]methyl]amino]methyl]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid
CID 178043279
(2R)-3-[3-(2-methylpropanoyl)phenyl]-2-[(3S)-pyrrolidin-3-yl]propanoic acid
CID 176774914
3-phenyl-2-[(3S)-pyrrolidin-3-yl]propanoic acid
CID 166708021
(2S)-3-[3-[[[3-[(2R)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]cuban-1-yl]methyl-[[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenyl]methyl]amino]methyl]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid;tetrahydrochloride
CID 178043469
3-[3-[2-[3-[2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenoxy]ethoxy]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid
CID 155369482
(2S)-3-[2-[[bis[[4-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]-1-benzofuran-2-yl]methyl]amino]methyl]-1-benzofuran-4-yl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid
CID 176775218
(2S)-3-[3-[[bis[[6-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]-2H-indazol-3-yl]methyl]amino]methyl]-2H-indazol-6-yl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid
CID 177372813
(2S)-3-[3-[2-[2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]anilino]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid
CID 157022626
(2S)-3-[3-[[[5-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]-1-benzofuran-3-yl]methyl-[(3-fluoro-5-methoxyphenyl)methyl]amino]methyl]-1-benzofuran-5-yl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid
CID 176775033
(2R)-3-[3-(3-methylbutoxy)phenyl]-2-[(3S)-pyrrolidin-3-yl]propanoic acid
CID 176775203

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3-[[bis[[2-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]-3-methylbenzimidazol-4-yl]methyl]amino]methyl]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid?
The IUPAC name of (2S)-3-[3-[[bis[[2-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]-3-methylbenzimidazol-4-yl]methyl]amino]methyl]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid (CID 176774923) is (2S)-3-[3-[[bis[[2-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]-3-methylbenzimidazol-4-yl]methyl]amino]methyl]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid.
What is the SMILES notation for (2S)-3-[3-[[bis[[2-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]-3-methylbenzimidazol-4-yl]methyl]amino]methyl]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid?
The canonical SMILES for (2S)-3-[3-[[bis[[2-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]-3-methylbenzimidazol-4-yl]methyl]amino]methyl]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid is Cn1c(C[C@H](C(=O)O)[C@H]2CCNC2)nc2cccc(CN(Cc3cccc(C[C@H](C(=O)O)[C@H]4CCNC4)c3)Cc3cccc4nc(C[C@H](C(=O)O)[C@H]5CCNC5)n(C)c34)c21.
What is the InChIKey of (2S)-3-[3-[[bis[[2-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]-3-methylbenzimidazol-4-yl]methyl]amino]methyl]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid?
The InChIKey is FPBDSAREFFTGLC-FSNWJCFFSA-N. The full InChI is InChI=1S/C46H58N8O6/c1-52-40(20-36(45(57)58)31-13-16-48-23-31)50-38-10-4-8-33(42(38)52)26-54(25-29-7-3-6-28(18-29)19-35(44(55)56)30-12-15-47-22-30)27-34-9-5-11-39-43(34)53(2)41(51-39)21-37(46(59)60)32-14-17-49-24-32/h3-11,18,30-32,35-37,47-49H,12-17,19-27H2,1-2H3,(H,55,56)(H,57,58)(H,59,60)/t30-,31-,32-,35-,36-,37-/m0/s1.
What are the key properties of (2S)-3-[3-[[bis[[2-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]-3-methylbenzimidazol-4-yl]methyl]amino]methyl]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid?
(2S)-3-[3-[[bis[[2-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]-3-methylbenzimidazol-4-yl]methyl]amino]methyl]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid has a molecular weight of 819.02 g/mol, XLogP of 4.22, 18 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[3-[[bis[[2-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]-3-methylbenzimidazol-4-yl]methyl]amino]methyl]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid is sourced from PubChem (CID 176774923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).