(2S,4R)-1-(naphthalen-2-ylmethyl)-N-propan-2-yl-4-(pyridin-3-ylmethylamino)pyrrolidine-2-carboxamide

C25H30N4O — CID 45489029

IUPAC(2S,4R)-1-(naphthalen-2-ylmethyl)-N-propan-2-yl-4-(pyridin-3-ylmethylamino)pyrrolidine-2-carboxamide
SMILESCC(C)NC(=O)[C@@H]1C[C@@H](NCc2cccnc2)CN1Cc1ccc2ccccc2c1
InChIInChI=1S/C25H30N4O/c1-18(2)28-25(30)24-13-23(27-15-20-6-5-11-26-14-20)17-29(24)16-19-9-10-21-7-3-4-8-22(21)12-19/h3-12,14,18,23-24,27H,13,15-17H2,1-2H3,(H,28,30)/t23-,24+/m1/s1
InChIKeyJWMYDAYZOBYZFN-RPWUZVMVSA-N
MW402.54 g/mol
LogP3.49
Rot. Bonds7

About (2S,4R)-1-(naphthalen-2-ylmethyl)-N-propan-2-yl-4-(pyridin-3-ylmethylamino)pyrrolidine-2-carboxamide

(2S,4R)-1-(naphthalen-2-ylmethyl)-N-propan-2-yl-4-(pyridin-3-ylmethylamino)pyrrolidine-2-carboxamide (PubChem CID 45489029) has the molecular formula C25H30N4O and a molecular weight of 402.54 g/mol. Its IUPAC name is (2S,4R)-1-(naphthalen-2-ylmethyl)-N-propan-2-yl-4-(pyridin-3-ylmethylamino)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-(naphthalen-2-ylmethyl)-N-propan-2-yl-4-(pyridin-3-ylmethylamino)pyrrolidine-2-carboxamide
PubChem CID45489029
Molecular FormulaC25H30N4O
Molecular Weight402.54 g/mol
Exact Mass402.24
IUPAC Name(2S,4R)-1-(naphthalen-2-ylmethyl)-N-propan-2-yl-4-(pyridin-3-ylmethylamino)pyrrolidine-2-carboxamide
SMILESCC(C)NC(=O)[C@@H]1C[C@@H](NCc2cccnc2)CN1Cc1ccc2ccccc2c1
InChIInChI=1S/C25H30N4O/c1-18(2)28-25(30)24-13-23(27-15-20-6-5-11-26-14-20)17-29(24)16-19-9-10-21-7-3-4-8-22(21)12-19/h3-12,14,18,23-24,27H,13,15-17H2,1-2H3,(H,28,30)/t23-,24+/m1/s1
InChIKeyJWMYDAYZOBYZFN-RPWUZVMVSA-N
XLogP3.49
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-(naphthalen-2-ylmethyl)-N-propan-2-yl-4-(pyridin-3-ylmethylamino)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-(naphthalen-2-ylmethyl)-N-propan-2-yl-4-(pyridin-3-ylmethylamino)pyrrolidine-2-carboxamide (CID 45489029) is (2S,4R)-1-(naphthalen-2-ylmethyl)-N-propan-2-yl-4-(pyridin-3-ylmethylamino)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-(naphthalen-2-ylmethyl)-N-propan-2-yl-4-(pyridin-3-ylmethylamino)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-(naphthalen-2-ylmethyl)-N-propan-2-yl-4-(pyridin-3-ylmethylamino)pyrrolidine-2-carboxamide is CC(C)NC(=O)[C@@H]1C[C@@H](NCc2cccnc2)CN1Cc1ccc2ccccc2c1.
What is the InChIKey of (2S,4R)-1-(naphthalen-2-ylmethyl)-N-propan-2-yl-4-(pyridin-3-ylmethylamino)pyrrolidine-2-carboxamide?
The InChIKey is JWMYDAYZOBYZFN-RPWUZVMVSA-N. The full InChI is InChI=1S/C25H30N4O/c1-18(2)28-25(30)24-13-23(27-15-20-6-5-11-26-14-20)17-29(24)16-19-9-10-21-7-3-4-8-22(21)12-19/h3-12,14,18,23-24,27H,13,15-17H2,1-2H3,(H,28,30)/t23-,24+/m1/s1.
What are the key properties of (2S,4R)-1-(naphthalen-2-ylmethyl)-N-propan-2-yl-4-(pyridin-3-ylmethylamino)pyrrolidine-2-carboxamide?
(2S,4R)-1-(naphthalen-2-ylmethyl)-N-propan-2-yl-4-(pyridin-3-ylmethylamino)pyrrolidine-2-carboxamide has a molecular weight of 402.54 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-(naphthalen-2-ylmethyl)-N-propan-2-yl-4-(pyridin-3-ylmethylamino)pyrrolidine-2-carboxamide is sourced from PubChem (CID 45489029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).