(2S)-N-[(4-aminocyclohexyl)methyl]-1-[3-(2-methoxyphenyl)propanoyl]pyrrolidine-2-carboxamide

C22H33N3O3 — CID 10500432

IUPAC(2S)-N-[(4-aminocyclohexyl)methyl]-1-[3-(2-methoxyphenyl)propanoyl]pyrrolidine-2-carboxamide
SMILESCOc1ccccc1CCC(=O)N1CCC[C@H]1C(=O)NCC1CCC(N)CC1
InChIInChI=1S/C22H33N3O3/c1-28-20-7-3-2-5-17(20)10-13-21(26)25-14-4-6-19(25)22(27)24-15-16-8-11-18(23)12-9-16/h2-3,5,7,16,18-19H,4,6,8-15,23H2,1H3,(H,24,27)/t16?,18?,19-/m0/s1
InChIKeyXEKMSEIDQMWTLK-KVZIAJEVSA-N
MW387.52 g/mol
LogP2.25
Rot. Bonds7

About (2S)-N-[(4-aminocyclohexyl)methyl]-1-[3-(2-methoxyphenyl)propanoyl]pyrrolidine-2-carboxamide

(2S)-N-[(4-aminocyclohexyl)methyl]-1-[3-(2-methoxyphenyl)propanoyl]pyrrolidine-2-carboxamide (PubChem CID 10500432) has the molecular formula C22H33N3O3 and a molecular weight of 387.52 g/mol. Its IUPAC name is (2S)-N-[(4-aminocyclohexyl)methyl]-1-[3-(2-methoxyphenyl)propanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(4-aminocyclohexyl)methyl]-1-[3-(2-methoxyphenyl)propanoyl]pyrrolidine-2-carboxamide
PubChem CID10500432
Molecular FormulaC22H33N3O3
Molecular Weight387.52 g/mol
Exact Mass387.25
IUPAC Name(2S)-N-[(4-aminocyclohexyl)methyl]-1-[3-(2-methoxyphenyl)propanoyl]pyrrolidine-2-carboxamide
SMILESCOc1ccccc1CCC(=O)N1CCC[C@H]1C(=O)NCC1CCC(N)CC1
InChIInChI=1S/C22H33N3O3/c1-28-20-7-3-2-5-17(20)10-13-21(26)25-14-4-6-19(25)22(27)24-15-16-8-11-18(23)12-9-16/h2-3,5,7,16,18-19H,4,6,8-15,23H2,1H3,(H,24,27)/t16?,18?,19-/m0/s1
InChIKeyXEKMSEIDQMWTLK-KVZIAJEVSA-N
XLogP2.25
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4-aminocyclohexyl)methyl]-1-[3-(2-methoxyphenyl)propanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(4-aminocyclohexyl)methyl]-1-[3-(2-methoxyphenyl)propanoyl]pyrrolidine-2-carboxamide (CID 10500432) is (2S)-N-[(4-aminocyclohexyl)methyl]-1-[3-(2-methoxyphenyl)propanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(4-aminocyclohexyl)methyl]-1-[3-(2-methoxyphenyl)propanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(4-aminocyclohexyl)methyl]-1-[3-(2-methoxyphenyl)propanoyl]pyrrolidine-2-carboxamide is COc1ccccc1CCC(=O)N1CCC[C@H]1C(=O)NCC1CCC(N)CC1.
What is the InChIKey of (2S)-N-[(4-aminocyclohexyl)methyl]-1-[3-(2-methoxyphenyl)propanoyl]pyrrolidine-2-carboxamide?
The InChIKey is XEKMSEIDQMWTLK-KVZIAJEVSA-N. The full InChI is InChI=1S/C22H33N3O3/c1-28-20-7-3-2-5-17(20)10-13-21(26)25-14-4-6-19(25)22(27)24-15-16-8-11-18(23)12-9-16/h2-3,5,7,16,18-19H,4,6,8-15,23H2,1H3,(H,24,27)/t16?,18?,19-/m0/s1.
What are the key properties of (2S)-N-[(4-aminocyclohexyl)methyl]-1-[3-(2-methoxyphenyl)propanoyl]pyrrolidine-2-carboxamide?
(2S)-N-[(4-aminocyclohexyl)methyl]-1-[3-(2-methoxyphenyl)propanoyl]pyrrolidine-2-carboxamide has a molecular weight of 387.52 g/mol, XLogP of 2.25, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(4-aminocyclohexyl)methyl]-1-[3-(2-methoxyphenyl)propanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 10500432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).