(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

C44H56N4O6 — CID 178043279

IUPAC(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
SMILESO=C(O)C(CC12C3C4C5C3C1(CN(Cc1cccc(C[C@H](C(=O)O)[C@H]3CCNC3)c1)Cc1cccc(C[C@H](C(=O)O)[C@H]3CCNC3)c1)C5C42)[C@H]1CCNC1
InChIInChI=1S/C44H56N4O6/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)23-44-38-35-34-36(38)43(44,37(34)39(35)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)/t28-,29-,30-,31-,32-,33?,34?,35?,36?,37?,38?,39?,43?,44?/m0/s1
InChIKeyNCIVYEXILGUZDK-XZOCWMGOSA-N
MW736.95 g/mol
LogP3.83
Rot. Bonds18

About (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

(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 (PubChem CID 178043279) has the molecular formula C44H56N4O6 and a molecular weight of 736.95 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID178043279
Molecular FormulaC44H56N4O6
Molecular Weight736.95 g/mol
Exact Mass736.42
IUPAC Name(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
SMILESO=C(O)C(CC12C3C4C5C3C1(CN(Cc1cccc(C[C@H](C(=O)O)[C@H]3CCNC3)c1)Cc1cccc(C[C@H](C(=O)O)[C@H]3CCNC3)c1)C5C42)[C@H]1CCNC1
InChIInChI=1S/C44H56N4O6/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)23-44-38-35-34-36(38)43(44,37(34)39(35)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)/t28-,29-,30-,31-,32-,33?,34?,35?,36?,37?,38?,39?,43?,44?/m0/s1
InChIKeyNCIVYEXILGUZDK-XZOCWMGOSA-N
XLogP3.83
TPSA151.23 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.95
LogP ≤ 53.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(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-[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
(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
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-[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
(2R)-3-[3-(2-methylpropanoyl)phenyl]-2-[(3S)-pyrrolidin-3-yl]propanoic acid
CID 176774914
(2S)-3-[3-(2-cyclopropylethylamino)phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid
CID 176760763
(2S)-3-[3-[2-[2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]anilino]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid
CID 157022626
(2R)-3-[3-(3-methylbutoxy)phenyl]-2-[(3S)-pyrrolidin-3-yl]propanoic acid
CID 176775203
(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-difluoro-1,3-benzodioxol-5-yl)methoxy]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid
CID 170085797

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(O)C(CC12C3C4C5C3C1(CN(Cc1cccc(C[C@H](C(=O)O)[C@H]3CCNC3)c1)Cc1cccc(C[C@H](C(=O)O)[C@H]3CCNC3)c1)C5C42)[C@H]1CCNC1.
What is the InChIKey of (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?
The InChIKey is NCIVYEXILGUZDK-XZOCWMGOSA-N. The full InChI is InChI=1S/C44H56N4O6/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)23-44-38-35-34-36(38)43(44,37(34)39(35)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)/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-[[[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?
(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 has a molecular weight of 736.95 g/mol, XLogP of 3.83, 18 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 178043279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).