N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(2-methoxyacetyl)-4-[2-methoxyethyl(thiophene-2-carbonyl)amino]pyrrolidine-2-carboxamide

C24H38N4O5S — CID 23881678

IUPACN-[[3-(aminomethyl)cyclohexyl]methyl]-1-(2-methoxyacetyl)-4-[2-methoxyethyl(thiophene-2-carbonyl)amino]pyrrolidine-2-carboxamide
SMILESCOCCN(C(=O)c1cccs1)C1CC(C(=O)NCC2CCCC(CN)C2)N(C(=O)COC)C1
InChIInChI=1S/C24H38N4O5S/c1-32-9-8-27(24(31)21-7-4-10-34-21)19-12-20(28(15-19)22(29)16-33-2)23(30)26-14-18-6-3-5-17(11-18)13-25/h4,7,10,17-20H,3,5-6,8-9,11-16,25H2,1-2H3,(H,26,30)
InChIKeyYUFCKXWOWASKAG-UHFFFAOYSA-N
MW494.66 g/mol
LogP1.33
Rot. Bonds11

About N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(2-methoxyacetyl)-4-[2-methoxyethyl(thiophene-2-carbonyl)amino]pyrrolidine-2-carboxamide

N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(2-methoxyacetyl)-4-[2-methoxyethyl(thiophene-2-carbonyl)amino]pyrrolidine-2-carboxamide (PubChem CID 23881678) has the molecular formula C24H38N4O5S and a molecular weight of 494.66 g/mol. Its IUPAC name is N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(2-methoxyacetyl)-4-[2-methoxyethyl(thiophene-2-carbonyl)amino]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[[3-(aminomethyl)cyclohexyl]methyl]-1-(2-methoxyacetyl)-4-[2-methoxyethyl(thiophene-2-carbonyl)amino]pyrrolidine-2-carboxamide
PubChem CID23881678
Molecular FormulaC24H38N4O5S
Molecular Weight494.66 g/mol
Exact Mass494.26
IUPAC NameN-[[3-(aminomethyl)cyclohexyl]methyl]-1-(2-methoxyacetyl)-4-[2-methoxyethyl(thiophene-2-carbonyl)amino]pyrrolidine-2-carboxamide
SMILESCOCCN(C(=O)c1cccs1)C1CC(C(=O)NCC2CCCC(CN)C2)N(C(=O)COC)C1
InChIInChI=1S/C24H38N4O5S/c1-32-9-8-27(24(31)21-7-4-10-34-21)19-12-20(28(15-19)22(29)16-33-2)23(30)26-14-18-6-3-5-17(11-18)13-25/h4,7,10,17-20H,3,5-6,8-9,11-16,25H2,1-2H3,(H,26,30)
InChIKeyYUFCKXWOWASKAG-UHFFFAOYSA-N
XLogP1.33
TPSA114.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.66
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(2-methoxyacetyl)-4-[2-methoxyethyl(thiophene-2-carbonyl)amino]pyrrolidine-2-carboxamide?
The IUPAC name of N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(2-methoxyacetyl)-4-[2-methoxyethyl(thiophene-2-carbonyl)amino]pyrrolidine-2-carboxamide (CID 23881678) is N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(2-methoxyacetyl)-4-[2-methoxyethyl(thiophene-2-carbonyl)amino]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(2-methoxyacetyl)-4-[2-methoxyethyl(thiophene-2-carbonyl)amino]pyrrolidine-2-carboxamide?
The canonical SMILES for N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(2-methoxyacetyl)-4-[2-methoxyethyl(thiophene-2-carbonyl)amino]pyrrolidine-2-carboxamide is COCCN(C(=O)c1cccs1)C1CC(C(=O)NCC2CCCC(CN)C2)N(C(=O)COC)C1.
What is the InChIKey of N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(2-methoxyacetyl)-4-[2-methoxyethyl(thiophene-2-carbonyl)amino]pyrrolidine-2-carboxamide?
The InChIKey is YUFCKXWOWASKAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N4O5S/c1-32-9-8-27(24(31)21-7-4-10-34-21)19-12-20(28(15-19)22(29)16-33-2)23(30)26-14-18-6-3-5-17(11-18)13-25/h4,7,10,17-20H,3,5-6,8-9,11-16,25H2,1-2H3,(H,26,30).
What are the key properties of N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(2-methoxyacetyl)-4-[2-methoxyethyl(thiophene-2-carbonyl)amino]pyrrolidine-2-carboxamide?
N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(2-methoxyacetyl)-4-[2-methoxyethyl(thiophene-2-carbonyl)amino]pyrrolidine-2-carboxamide has a molecular weight of 494.66 g/mol, XLogP of 1.33, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(2-methoxyacetyl)-4-[2-methoxyethyl(thiophene-2-carbonyl)amino]pyrrolidine-2-carboxamide is sourced from PubChem (CID 23881678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).