(2S)-3-[3-[[[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenyl]methylamino]methyl]phenyl]-2-pyrrolidin-3-ylpropanoic acid

C28H37N3O4 — CID 164515247

IUPAC(2S)-3-[3-[[[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenyl]methylamino]methyl]phenyl]-2-pyrrolidin-3-ylpropanoic acid
SMILESO=C(O)[C@@H](Cc1cccc(CNCc2cccc(C[C@H](C(=O)O)[C@H]3CCNC3)c2)c1)C1CCNC1
InChIInChI=1S/C28H37N3O4/c32-27(33)25(23-7-9-29-17-23)13-19-3-1-5-21(11-19)15-31-16-22-6-2-4-20(12-22)14-26(28(34)35)24-8-10-30-18-24/h1-6,11-12,23-26,29-31H,7-10,13-18H2,(H,32,33)(H,34,35)/t23-,24?,25-,26-/m0/s1
InChIKeyONXRDOCOKGHYFE-AWMNRUSDSA-N
MW479.62 g/mol
LogP2.68
Rot. Bonds12

About (2S)-3-[3-[[[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenyl]methylamino]methyl]phenyl]-2-pyrrolidin-3-ylpropanoic acid

(2S)-3-[3-[[[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenyl]methylamino]methyl]phenyl]-2-pyrrolidin-3-ylpropanoic acid (PubChem CID 164515247) has the molecular formula C28H37N3O4 and a molecular weight of 479.62 g/mol. Its IUPAC name is (2S)-3-[3-[[[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenyl]methylamino]methyl]phenyl]-2-pyrrolidin-3-ylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-[3-[[[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenyl]methylamino]methyl]phenyl]-2-pyrrolidin-3-ylpropanoic acid
PubChem CID164515247
Molecular FormulaC28H37N3O4
Molecular Weight479.62 g/mol
Exact Mass479.28
IUPAC Name(2S)-3-[3-[[[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenyl]methylamino]methyl]phenyl]-2-pyrrolidin-3-ylpropanoic acid
SMILESO=C(O)[C@@H](Cc1cccc(CNCc2cccc(C[C@H](C(=O)O)[C@H]3CCNC3)c2)c1)C1CCNC1
InChIInChI=1S/C28H37N3O4/c32-27(33)25(23-7-9-29-17-23)13-19-3-1-5-21(11-19)15-31-16-22-6-2-4-20(12-22)14-26(28(34)35)24-8-10-30-18-24/h1-6,11-12,23-26,29-31H,7-10,13-18H2,(H,32,33)(H,34,35)/t23-,24?,25-,26-/m0/s1
InChIKeyONXRDOCOKGHYFE-AWMNRUSDSA-N
XLogP2.68
TPSA110.69 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.62
LogP ≤ 52.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze (2S)-3-[3-[[[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenyl]methylamino]methyl]phenyl]-2-pyrrolidin-3-ylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3-[[[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenyl]methylamino]methyl]phenyl]-2-pyrrolidin-3-ylpropanoic acid?
The IUPAC name of (2S)-3-[3-[[[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenyl]methylamino]methyl]phenyl]-2-pyrrolidin-3-ylpropanoic acid (CID 164515247) is (2S)-3-[3-[[[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenyl]methylamino]methyl]phenyl]-2-pyrrolidin-3-ylpropanoic acid.
What is the SMILES notation for (2S)-3-[3-[[[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenyl]methylamino]methyl]phenyl]-2-pyrrolidin-3-ylpropanoic acid?
The canonical SMILES for (2S)-3-[3-[[[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenyl]methylamino]methyl]phenyl]-2-pyrrolidin-3-ylpropanoic acid is O=C(O)[C@@H](Cc1cccc(CNCc2cccc(C[C@H](C(=O)O)[C@H]3CCNC3)c2)c1)C1CCNC1.
What is the InChIKey of (2S)-3-[3-[[[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenyl]methylamino]methyl]phenyl]-2-pyrrolidin-3-ylpropanoic acid?
The InChIKey is ONXRDOCOKGHYFE-AWMNRUSDSA-N. The full InChI is InChI=1S/C28H37N3O4/c32-27(33)25(23-7-9-29-17-23)13-19-3-1-5-21(11-19)15-31-16-22-6-2-4-20(12-22)14-26(28(34)35)24-8-10-30-18-24/h1-6,11-12,23-26,29-31H,7-10,13-18H2,(H,32,33)(H,34,35)/t23-,24?,25-,26-/m0/s1.
What are the key properties of (2S)-3-[3-[[[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenyl]methylamino]methyl]phenyl]-2-pyrrolidin-3-ylpropanoic acid?
(2S)-3-[3-[[[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenyl]methylamino]methyl]phenyl]-2-pyrrolidin-3-ylpropanoic acid has a molecular weight of 479.62 g/mol, XLogP of 2.68, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[3-[[[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenyl]methylamino]methyl]phenyl]-2-pyrrolidin-3-ylpropanoic acid is sourced from PubChem (CID 164515247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).