(2S)-2-N-methyl-1-N-[4-[[[(2S)-oxan-2-yl]methyl-propan-2-ylamino]methyl]phenyl]pyrrolidine-1,2-dicarboxamide

C23H36N4O3 — CID 97257320

IUPAC(2S)-2-N-methyl-1-N-[4-[[[(2S)-oxan-2-yl]methyl-propan-2-ylamino]methyl]phenyl]pyrrolidine-1,2-dicarboxamide
SMILESCNC(=O)[C@@H]1CCCN1C(=O)Nc1ccc(CN(C[C@@H]2CCCCO2)C(C)C)cc1
InChIInChI=1S/C23H36N4O3/c1-17(2)26(16-20-7-4-5-14-30-20)15-18-9-11-19(12-10-18)25-23(29)27-13-6-8-21(27)22(28)24-3/h9-12,17,20-21H,4-8,13-16H2,1-3H3,(H,24,28)(H,25,29)/t20-,21-/m0/s1
InChIKeyRTIZAPRRXLLGSQ-SFTDATJTSA-N
MW416.57 g/mol
LogP3.21
Rot. Bonds7

About (2S)-2-N-methyl-1-N-[4-[[[(2S)-oxan-2-yl]methyl-propan-2-ylamino]methyl]phenyl]pyrrolidine-1,2-dicarboxamide

(2S)-2-N-methyl-1-N-[4-[[[(2S)-oxan-2-yl]methyl-propan-2-ylamino]methyl]phenyl]pyrrolidine-1,2-dicarboxamide (PubChem CID 97257320) has the molecular formula C23H36N4O3 and a molecular weight of 416.57 g/mol. Its IUPAC name is (2S)-2-N-methyl-1-N-[4-[[[(2S)-oxan-2-yl]methyl-propan-2-ylamino]methyl]phenyl]pyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2S)-2-N-methyl-1-N-[4-[[[(2S)-oxan-2-yl]methyl-propan-2-ylamino]methyl]phenyl]pyrrolidine-1,2-dicarboxamide
PubChem CID97257320
Molecular FormulaC23H36N4O3
Molecular Weight416.57 g/mol
Exact Mass416.28
IUPAC Name(2S)-2-N-methyl-1-N-[4-[[[(2S)-oxan-2-yl]methyl-propan-2-ylamino]methyl]phenyl]pyrrolidine-1,2-dicarboxamide
SMILESCNC(=O)[C@@H]1CCCN1C(=O)Nc1ccc(CN(C[C@@H]2CCCCO2)C(C)C)cc1
InChIInChI=1S/C23H36N4O3/c1-17(2)26(16-20-7-4-5-14-30-20)15-18-9-11-19(12-10-18)25-23(29)27-13-6-8-21(27)22(28)24-3/h9-12,17,20-21H,4-8,13-16H2,1-3H3,(H,24,28)(H,25,29)/t20-,21-/m0/s1
InChIKeyRTIZAPRRXLLGSQ-SFTDATJTSA-N
XLogP3.21
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[[(2R)-oxan-2-yl]methyl-propan-2-ylamino]methyl]aniline
CID 93204540
(2S)-N-methyl-1-[2-oxo-2-[4-(oxolan-2-ylmethylsulfonyl)anilino]acetyl]pyrrolidine-2-carboxamide
CID 119039462
1-[(1R)-1-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-[4-[[[(2S)-oxan-2-yl]methyl-propan-2-ylamino]methyl]phenyl]urea
CID 97257321
(2R)-1-N-(4-ethoxyphenyl)-2-N-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-1,2-dicarboxamide
CID 1443229
N-(4-chlorophenyl)-1-[2-(oxan-2-yl)acetyl]pyrrolidine-2-carboxamide
CID 110625911
3-[4-(1-hydroxyethyl)phenyl]-1-methyl-1-(oxan-2-ylmethyl)urea
CID 61433968
1-N-(4-chlorophenyl)-2-N-propan-2-ylpyrrolidine-1,2-dicarboxamide
CID 3219672
(2S)-1-N-(3-acetylphenyl)-2-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-1,2-dicarboxamide
CID 1443364
(2R)-1-N-(4-fluorophenyl)-2-N-[(4-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxamide
CID 1468552
(2S)-2-N-[(2R)-butan-2-yl]-1-N-phenylpyrrolidine-1,2-dicarboxamide
CID 1432975
2-N-methyl-1-N-(2-propan-2-yl-1,3-benzothiazol-6-yl)pyrrolidine-1,2-dicarboxamide
CID 71921022
3-(4-chlorophenyl)-1-[(4-chlorophenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]urea
CID 40622198

Frequently Asked Questions

What is the IUPAC name of (2S)-2-N-methyl-1-N-[4-[[[(2S)-oxan-2-yl]methyl-propan-2-ylamino]methyl]phenyl]pyrrolidine-1,2-dicarboxamide?
The IUPAC name of (2S)-2-N-methyl-1-N-[4-[[[(2S)-oxan-2-yl]methyl-propan-2-ylamino]methyl]phenyl]pyrrolidine-1,2-dicarboxamide (CID 97257320) is (2S)-2-N-methyl-1-N-[4-[[[(2S)-oxan-2-yl]methyl-propan-2-ylamino]methyl]phenyl]pyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for (2S)-2-N-methyl-1-N-[4-[[[(2S)-oxan-2-yl]methyl-propan-2-ylamino]methyl]phenyl]pyrrolidine-1,2-dicarboxamide?
The canonical SMILES for (2S)-2-N-methyl-1-N-[4-[[[(2S)-oxan-2-yl]methyl-propan-2-ylamino]methyl]phenyl]pyrrolidine-1,2-dicarboxamide is CNC(=O)[C@@H]1CCCN1C(=O)Nc1ccc(CN(C[C@@H]2CCCCO2)C(C)C)cc1.
What is the InChIKey of (2S)-2-N-methyl-1-N-[4-[[[(2S)-oxan-2-yl]methyl-propan-2-ylamino]methyl]phenyl]pyrrolidine-1,2-dicarboxamide?
The InChIKey is RTIZAPRRXLLGSQ-SFTDATJTSA-N. The full InChI is InChI=1S/C23H36N4O3/c1-17(2)26(16-20-7-4-5-14-30-20)15-18-9-11-19(12-10-18)25-23(29)27-13-6-8-21(27)22(28)24-3/h9-12,17,20-21H,4-8,13-16H2,1-3H3,(H,24,28)(H,25,29)/t20-,21-/m0/s1.
What are the key properties of (2S)-2-N-methyl-1-N-[4-[[[(2S)-oxan-2-yl]methyl-propan-2-ylamino]methyl]phenyl]pyrrolidine-1,2-dicarboxamide?
(2S)-2-N-methyl-1-N-[4-[[[(2S)-oxan-2-yl]methyl-propan-2-ylamino]methyl]phenyl]pyrrolidine-1,2-dicarboxamide has a molecular weight of 416.57 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-N-methyl-1-N-[4-[[[(2S)-oxan-2-yl]methyl-propan-2-ylamino]methyl]phenyl]pyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 97257320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).