(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

C44H60Cl4N4O6 — CID 178043469

IUPAC(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
SMILESCl.Cl.Cl.Cl.O=C(O)[C@@H](Cc1cccc(CN(Cc2cccc(C[C@H](C(=O)O)[C@H]3CCNC3)c2)CC23C4C5C6C4C2C6(C[C@@H](C(=O)O)[C@H]2CCNC2)C53)c1)[C@H]1CCNC1
InChIInChI=1S/C44H56N4O6.4ClH/c49-40(50)31(28-7-10-45-18-28)15-24-3-1-5-26(13-24)21-48(22-27-6-2-4-25(14-27)16-32(41(51)52)29-8-11-46-19-29)23-44-37-34-36-35(37)39(44)43(36,38(34)44)17-33(42(53)54)30-9-12-47-20-30;;;;/h1-6,13-14,28-39,45-47H,7-12,15-23H2,(H,49,50)(H,51,52)(H,53,54);4*1H/t28-,29-,30-,31-,32-,33+,34?,35?,36?,37?,38?,39?,43?,44?;;;;/m0..../s1
InChIKeyJQVGJLAENYQAQU-GZBJBHHSSA-N
MW882.80 g/mol
LogP5.52
Rot. Bonds18

About (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

(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 (PubChem CID 178043469) has the molecular formula C44H60Cl4N4O6 and a molecular weight of 882.80 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID178043469
Molecular FormulaC44H60Cl4N4O6
Molecular Weight882.80 g/mol
Exact Mass880.33
IUPAC Name(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
SMILESCl.Cl.Cl.Cl.O=C(O)[C@@H](Cc1cccc(CN(Cc2cccc(C[C@H](C(=O)O)[C@H]3CCNC3)c2)CC23C4C5C6C4C2C6(C[C@@H](C(=O)O)[C@H]2CCNC2)C53)c1)[C@H]1CCNC1
InChIInChI=1S/C44H56N4O6.4ClH/c49-40(50)31(28-7-10-45-18-28)15-24-3-1-5-26(13-24)21-48(22-27-6-2-4-25(14-27)16-32(41(51)52)29-8-11-46-19-29)23-44-37-34-36-35(37)39(44)43(36,38(34)44)17-33(42(53)54)30-9-12-47-20-30;;;;/h1-6,13-14,28-39,45-47H,7-12,15-23H2,(H,49,50)(H,51,52)(H,53,54);4*1H/t28-,29-,30-,31-,32-,33+,34?,35?,36?,37?,38?,39?,43?,44?;;;;/m0..../s1
InChIKeyJQVGJLAENYQAQU-GZBJBHHSSA-N
XLogP5.52
TPSA151.23 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500882.80
LogP ≤ 55.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-3-[3-[[[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]cuban-1-yl]methyl-[[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]-5-methoxyphenyl]methyl]amino]methyl]-5-methoxyphenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid;tetrahydrochloride
CID 178043464
(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
3-[3-[3-[3-(2-carboxy-2-pyrrolidin-3-ylethyl)phenyl]propyl]phenyl]-2-pyrrolidin-3-ylpropanoic acid
CID 176760757
3-phenyl-2-[(3S)-pyrrolidin-3-yl]propanoic acid
CID 166708021
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-(2-methylpropanoyl)phenyl]-2-[(3S)-pyrrolidin-3-yl]propanoic acid
CID 176774914
(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
(2S)-3-[3-(2-cyclopropylethylamino)phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid
CID 176760763
(2S)-3-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methoxy]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid
CID 170085797
(2R)-3-[3-(3-methylbutoxy)phenyl]-2-[(3S)-pyrrolidin-3-yl]propanoic acid
CID 176775203
(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-[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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cl.Cl.Cl.Cl.O=C(O)[C@@H](Cc1cccc(CN(Cc2cccc(C[C@H](C(=O)O)[C@H]3CCNC3)c2)CC23C4C5C6C4C2C6(C[C@@H](C(=O)O)[C@H]2CCNC2)C53)c1)[C@H]1CCNC1.
What is the InChIKey of (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?
The InChIKey is JQVGJLAENYQAQU-GZBJBHHSSA-N. The full InChI is InChI=1S/C44H56N4O6.4ClH/c49-40(50)31(28-7-10-45-18-28)15-24-3-1-5-26(13-24)21-48(22-27-6-2-4-25(14-27)16-32(41(51)52)29-8-11-46-19-29)23-44-37-34-36-35(37)39(44)43(36,38(34)44)17-33(42(53)54)30-9-12-47-20-30;;;;/h1-6,13-14,28-39,45-47H,7-12,15-23H2,(H,49,50)(H,51,52)(H,53,54);4*1H/t28-,29-,30-,31-,32-,33+,34?,35?,36?,37?,38?,39?,43?,44?;;;;/m0..../s1.
What are the key properties of (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?
(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 has a molecular weight of 882.80 g/mol, XLogP of 5.52, 18 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 178043469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).