(2S)-3-[3-[[2-[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenoxy]ethyl-[2-[5-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]thiophen-3-yl]acetyl]amino]methyl]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid

C42H54N4O8S — CID 176775009

IUPAC(2S)-3-[3-[[2-[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenoxy]ethyl-[2-[5-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]thiophen-3-yl]acetyl]amino]methyl]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid
SMILESO=C(O)[C@@H](Cc1cccc(CN(CCOc2cccc(C[C@H](C(=O)O)[C@H]3CCNC3)c2)C(=O)Cc2csc(C[C@H](C(=O)O)[C@H]3CCNC3)c2)c1)[C@H]1CCNC1
InChIInChI=1S/C42H54N4O8S/c47-39(20-30-17-35(55-26-30)21-38(42(52)53)33-9-12-45-24-33)46(25-29-5-1-3-27(15-29)18-36(40(48)49)31-7-10-43-22-31)13-14-54-34-6-2-4-28(16-34)19-37(41(50)51)32-8-11-44-23-32/h1-6,15-17,26,31-33,36-38,43-45H,7-14,18-25H2,(H,48,49)(H,50,51)(H,52,53)/t31-,32-,33-,36-,37-,38-/m0/s1
InChIKeyMPWSQAFJFJWGDB-JXRLLKJTSA-N
MW774.98 g/mol
LogP3.96
Rot. Bonds20

About (2S)-3-[3-[[2-[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenoxy]ethyl-[2-[5-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]thiophen-3-yl]acetyl]amino]methyl]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid

(2S)-3-[3-[[2-[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenoxy]ethyl-[2-[5-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]thiophen-3-yl]acetyl]amino]methyl]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid (PubChem CID 176775009) has the molecular formula C42H54N4O8S and a molecular weight of 774.98 g/mol. Its IUPAC name is (2S)-3-[3-[[2-[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenoxy]ethyl-[2-[5-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]thiophen-3-yl]acetyl]amino]methyl]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[3-[[2-[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenoxy]ethyl-[2-[5-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]thiophen-3-yl]acetyl]amino]methyl]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid
PubChem CID176775009
Molecular FormulaC42H54N4O8S
Molecular Weight774.98 g/mol
Exact Mass774.37
IUPAC Name(2S)-3-[3-[[2-[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenoxy]ethyl-[2-[5-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]thiophen-3-yl]acetyl]amino]methyl]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid
SMILESO=C(O)[C@@H](Cc1cccc(CN(CCOc2cccc(C[C@H](C(=O)O)[C@H]3CCNC3)c2)C(=O)Cc2csc(C[C@H](C(=O)O)[C@H]3CCNC3)c2)c1)[C@H]1CCNC1
InChIInChI=1S/C42H54N4O8S/c47-39(20-30-17-35(55-26-30)21-38(42(52)53)33-9-12-45-24-33)46(25-29-5-1-3-27(15-29)18-36(40(48)49)31-7-10-43-22-31)13-14-54-34-6-2-4-28(16-34)19-37(41(50)51)32-8-11-44-23-32/h1-6,15-17,26,31-33,36-38,43-45H,7-14,18-25H2,(H,48,49)(H,50,51)(H,52,53)/t31-,32-,33-,36-,37-,38-/m0/s1
InChIKeyMPWSQAFJFJWGDB-JXRLLKJTSA-N
XLogP3.96
TPSA177.53 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.98
LogP ≤ 53.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze (2S)-3-[3-[[2-[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenoxy]ethyl-[2-[5-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]thiophen-3-yl]acetyl]amino]methyl]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid with MolForge

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Related Compounds

(2S)-2-[(4R)-azepan-4-yl]-3-[3-[2-[2-[3-[(2S)-2-[(4R)-azepan-4-yl]-2-carboxyethyl]phenoxy]ethyl-[[3-[(2S)-2-[(4R)-azepan-4-yl]-2-carboxyethyl]phenyl]methyl]amino]-2-oxoethyl]phenyl]propanoic acid
CID 176775219
(2S)-3-[3-[2-[2-[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenoxy]ethyl-[2-[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenyl]acetyl]amino]-2-oxoethyl]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid
CID 176774872
(2S)-3-[3-[2-[[2-[4-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]furan-2-yl]acetyl]-[2-[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenoxy]ethyl]amino]ethoxy]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid
CID 176774919
3-[3-[2-[3-[2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenoxy]ethoxy]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid
CID 155369482
(2R)-3-[3-(3-methylbutoxy)phenyl]-2-[(3S)-pyrrolidin-3-yl]propanoic acid
CID 176775203
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-difluoro-1,3-benzodioxol-5-yl)methoxy]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid
CID 170085797
(2S)-3-[3-[2-[2-[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]anilino]ethyl-[2-[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenyl]ethyl]amino]-2-oxoethyl]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid
CID 176774910
(2S)-3-[4-(3-methylbutoxymethyl)thiophen-2-yl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid
CID 176775023
(2S)-2-[(3R)-pyrrolidin-3-yl]-3-[3-[3-(2,2,2-trifluoroethoxy)phenyl]phenyl]propanoic acid
CID 170085675
3-phenyl-2-[(3S)-pyrrolidin-3-yl]propanoic acid
CID 166708021
(2R)-3-[3-(2-methylpropanoyl)phenyl]-2-[(3S)-pyrrolidin-3-yl]propanoic acid
CID 176774914

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3-[[2-[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenoxy]ethyl-[2-[5-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]thiophen-3-yl]acetyl]amino]methyl]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid?
The IUPAC name of (2S)-3-[3-[[2-[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenoxy]ethyl-[2-[5-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]thiophen-3-yl]acetyl]amino]methyl]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid (CID 176775009) is (2S)-3-[3-[[2-[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenoxy]ethyl-[2-[5-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]thiophen-3-yl]acetyl]amino]methyl]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid.
What is the SMILES notation for (2S)-3-[3-[[2-[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenoxy]ethyl-[2-[5-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]thiophen-3-yl]acetyl]amino]methyl]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid?
The canonical SMILES for (2S)-3-[3-[[2-[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenoxy]ethyl-[2-[5-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]thiophen-3-yl]acetyl]amino]methyl]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid is O=C(O)[C@@H](Cc1cccc(CN(CCOc2cccc(C[C@H](C(=O)O)[C@H]3CCNC3)c2)C(=O)Cc2csc(C[C@H](C(=O)O)[C@H]3CCNC3)c2)c1)[C@H]1CCNC1.
What is the InChIKey of (2S)-3-[3-[[2-[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenoxy]ethyl-[2-[5-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]thiophen-3-yl]acetyl]amino]methyl]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid?
The InChIKey is MPWSQAFJFJWGDB-JXRLLKJTSA-N. The full InChI is InChI=1S/C42H54N4O8S/c47-39(20-30-17-35(55-26-30)21-38(42(52)53)33-9-12-45-24-33)46(25-29-5-1-3-27(15-29)18-36(40(48)49)31-7-10-43-22-31)13-14-54-34-6-2-4-28(16-34)19-37(41(50)51)32-8-11-44-23-32/h1-6,15-17,26,31-33,36-38,43-45H,7-14,18-25H2,(H,48,49)(H,50,51)(H,52,53)/t31-,32-,33-,36-,37-,38-/m0/s1.
What are the key properties of (2S)-3-[3-[[2-[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenoxy]ethyl-[2-[5-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]thiophen-3-yl]acetyl]amino]methyl]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid?
(2S)-3-[3-[[2-[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenoxy]ethyl-[2-[5-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]thiophen-3-yl]acetyl]amino]methyl]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid has a molecular weight of 774.98 g/mol, XLogP of 3.96, 20 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[3-[[2-[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenoxy]ethyl-[2-[5-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]thiophen-3-yl]acetyl]amino]methyl]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid is sourced from PubChem (CID 176775009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).