2-[(3R)-3-[[4-[[[(3R)-1-(3-carboxy-2-pyridinyl)pyrrolidin-3-yl]amino]methyl]-2,3-di(propan-2-yl)phenyl]methylamino]pyrrolidin-1-yl]pyridine-3-carboxylic acid

C34H44N6O4 — CID 71223865

IUPAC2-[(3R)-3-[[4-[[[(3R)-1-(3-carboxy-2-pyridinyl)pyrrolidin-3-yl]amino]methyl]-2,3-di(propan-2-yl)phenyl]methylamino]pyrrolidin-1-yl]pyridine-3-carboxylic acid
SMILESCC(C)c1c(CN[C@@H]2CCN(c3ncccc3C(=O)O)C2)ccc(CN[C@@H]2CCN(c3ncccc3C(=O)O)C2)c1C(C)C
InChIInChI=1S/C34H44N6O4/c1-21(2)29-23(17-37-25-11-15-39(19-25)31-27(33(41)42)7-5-13-35-31)9-10-24(30(29)22(3)4)18-38-26-12-16-40(20-26)32-28(34(43)44)8-6-14-36-32/h5-10,13-14,21-22,25-26,37-38H,11-12,15-20H2,1-4H3,(H,41,42)(H,43,44)/t25-,26-/m1/s1
InChIKeyAQLZJJVHYDUSEC-CLJLJLNGSA-N
MW600.76 g/mol
LogP4.86
Rot. Bonds12

About 2-[(3R)-3-[[4-[[[(3R)-1-(3-carboxy-2-pyridinyl)pyrrolidin-3-yl]amino]methyl]-2,3-di(propan-2-yl)phenyl]methylamino]pyrrolidin-1-yl]pyridine-3-carboxylic acid

2-[(3R)-3-[[4-[[[(3R)-1-(3-carboxy-2-pyridinyl)pyrrolidin-3-yl]amino]methyl]-2,3-di(propan-2-yl)phenyl]methylamino]pyrrolidin-1-yl]pyridine-3-carboxylic acid (PubChem CID 71223865) has the molecular formula C34H44N6O4 and a molecular weight of 600.76 g/mol. Its IUPAC name is 2-[(3R)-3-[[4-[[[(3R)-1-(3-carboxy-2-pyridinyl)pyrrolidin-3-yl]amino]methyl]-2,3-di(propan-2-yl)phenyl]methylamino]pyrrolidin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[(3R)-3-[[4-[[[(3R)-1-(3-carboxy-2-pyridinyl)pyrrolidin-3-yl]amino]methyl]-2,3-di(propan-2-yl)phenyl]methylamino]pyrrolidin-1-yl]pyridine-3-carboxylic acid
PubChem CID71223865
Molecular FormulaC34H44N6O4
Molecular Weight600.76 g/mol
Exact Mass600.34
IUPAC Name2-[(3R)-3-[[4-[[[(3R)-1-(3-carboxy-2-pyridinyl)pyrrolidin-3-yl]amino]methyl]-2,3-di(propan-2-yl)phenyl]methylamino]pyrrolidin-1-yl]pyridine-3-carboxylic acid
SMILESCC(C)c1c(CN[C@@H]2CCN(c3ncccc3C(=O)O)C2)ccc(CN[C@@H]2CCN(c3ncccc3C(=O)O)C2)c1C(C)C
InChIInChI=1S/C34H44N6O4/c1-21(2)29-23(17-37-25-11-15-39(19-25)31-27(33(41)42)7-5-13-35-31)9-10-24(30(29)22(3)4)18-38-26-12-16-40(20-26)32-28(34(43)44)8-6-14-36-32/h5-10,13-14,21-22,25-26,37-38H,11-12,15-20H2,1-4H3,(H,41,42)(H,43,44)/t25-,26-/m1/s1
InChIKeyAQLZJJVHYDUSEC-CLJLJLNGSA-N
XLogP4.86
TPSA130.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.76
LogP ≤ 54.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-[[4-[[[(3R)-1-(3-carboxy-2-pyridinyl)pyrrolidin-3-yl]amino]methyl]-2,3-di(propan-2-yl)phenyl]methylamino]pyrrolidin-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[(3R)-3-[[4-[[[(3R)-1-(3-carboxy-2-pyridinyl)pyrrolidin-3-yl]amino]methyl]-2,3-di(propan-2-yl)phenyl]methylamino]pyrrolidin-1-yl]pyridine-3-carboxylic acid (CID 71223865) is 2-[(3R)-3-[[4-[[[(3R)-1-(3-carboxy-2-pyridinyl)pyrrolidin-3-yl]amino]methyl]-2,3-di(propan-2-yl)phenyl]methylamino]pyrrolidin-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[(3R)-3-[[4-[[[(3R)-1-(3-carboxy-2-pyridinyl)pyrrolidin-3-yl]amino]methyl]-2,3-di(propan-2-yl)phenyl]methylamino]pyrrolidin-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[(3R)-3-[[4-[[[(3R)-1-(3-carboxy-2-pyridinyl)pyrrolidin-3-yl]amino]methyl]-2,3-di(propan-2-yl)phenyl]methylamino]pyrrolidin-1-yl]pyridine-3-carboxylic acid is CC(C)c1c(CN[C@@H]2CCN(c3ncccc3C(=O)O)C2)ccc(CN[C@@H]2CCN(c3ncccc3C(=O)O)C2)c1C(C)C.
What is the InChIKey of 2-[(3R)-3-[[4-[[[(3R)-1-(3-carboxy-2-pyridinyl)pyrrolidin-3-yl]amino]methyl]-2,3-di(propan-2-yl)phenyl]methylamino]pyrrolidin-1-yl]pyridine-3-carboxylic acid?
The InChIKey is AQLZJJVHYDUSEC-CLJLJLNGSA-N. The full InChI is InChI=1S/C34H44N6O4/c1-21(2)29-23(17-37-25-11-15-39(19-25)31-27(33(41)42)7-5-13-35-31)9-10-24(30(29)22(3)4)18-38-26-12-16-40(20-26)32-28(34(43)44)8-6-14-36-32/h5-10,13-14,21-22,25-26,37-38H,11-12,15-20H2,1-4H3,(H,41,42)(H,43,44)/t25-,26-/m1/s1.
What are the key properties of 2-[(3R)-3-[[4-[[[(3R)-1-(3-carboxy-2-pyridinyl)pyrrolidin-3-yl]amino]methyl]-2,3-di(propan-2-yl)phenyl]methylamino]pyrrolidin-1-yl]pyridine-3-carboxylic acid?
2-[(3R)-3-[[4-[[[(3R)-1-(3-carboxy-2-pyridinyl)pyrrolidin-3-yl]amino]methyl]-2,3-di(propan-2-yl)phenyl]methylamino]pyrrolidin-1-yl]pyridine-3-carboxylic acid has a molecular weight of 600.76 g/mol, XLogP of 4.86, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-[[4-[[[(3R)-1-(3-carboxy-2-pyridinyl)pyrrolidin-3-yl]amino]methyl]-2,3-di(propan-2-yl)phenyl]methylamino]pyrrolidin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 71223865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).