N-[1-(cyclohexylamino)-2-methyl-1-oxobutan-2-yl]-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide

C21H31N3O3S — CID 3505948

IUPACN-[1-(cyclohexylamino)-2-methyl-1-oxobutan-2-yl]-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
SMILESCCC(C)(C(=O)NC1CCCCC1)N(Cc1cccs1)C(=O)C1CCC(=O)N1
InChIInChI=1S/C21H31N3O3S/c1-3-21(2,20(27)22-15-8-5-4-6-9-15)24(14-16-10-7-13-28-16)19(26)17-11-12-18(25)23-17/h7,10,13,15,17H,3-6,8-9,11-12,14H2,1-2H3,(H,22,27)(H,23,25)
InChIKeyIBNMJHRZNXPHTE-UHFFFAOYSA-N
MW405.56 g/mol
LogP2.97
Rot. Bonds7

About N-[1-(cyclohexylamino)-2-methyl-1-oxobutan-2-yl]-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide

N-[1-(cyclohexylamino)-2-methyl-1-oxobutan-2-yl]-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 3505948) has the molecular formula C21H31N3O3S and a molecular weight of 405.56 g/mol. Its IUPAC name is N-[1-(cyclohexylamino)-2-methyl-1-oxobutan-2-yl]-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[1-(cyclohexylamino)-2-methyl-1-oxobutan-2-yl]-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
PubChem CID3505948
Molecular FormulaC21H31N3O3S
Molecular Weight405.56 g/mol
Exact Mass405.21
IUPAC NameN-[1-(cyclohexylamino)-2-methyl-1-oxobutan-2-yl]-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
SMILESCCC(C)(C(=O)NC1CCCCC1)N(Cc1cccs1)C(=O)C1CCC(=O)N1
InChIInChI=1S/C21H31N3O3S/c1-3-21(2,20(27)22-15-8-5-4-6-9-15)24(14-16-10-7-13-28-16)19(26)17-11-12-18(25)23-17/h7,10,13,15,17H,3-6,8-9,11-12,14H2,1-2H3,(H,22,27)(H,23,25)
InChIKeyIBNMJHRZNXPHTE-UHFFFAOYSA-N
XLogP2.97
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.56
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(cyclohexylamino)-2-methyl-1-oxobutan-2-yl]-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide?
The IUPAC name of N-[1-(cyclohexylamino)-2-methyl-1-oxobutan-2-yl]-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide (CID 3505948) is N-[1-(cyclohexylamino)-2-methyl-1-oxobutan-2-yl]-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[1-(cyclohexylamino)-2-methyl-1-oxobutan-2-yl]-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-[1-(cyclohexylamino)-2-methyl-1-oxobutan-2-yl]-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide is CCC(C)(C(=O)NC1CCCCC1)N(Cc1cccs1)C(=O)C1CCC(=O)N1.
What is the InChIKey of N-[1-(cyclohexylamino)-2-methyl-1-oxobutan-2-yl]-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide?
The InChIKey is IBNMJHRZNXPHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3S/c1-3-21(2,20(27)22-15-8-5-4-6-9-15)24(14-16-10-7-13-28-16)19(26)17-11-12-18(25)23-17/h7,10,13,15,17H,3-6,8-9,11-12,14H2,1-2H3,(H,22,27)(H,23,25).
What are the key properties of N-[1-(cyclohexylamino)-2-methyl-1-oxobutan-2-yl]-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide?
N-[1-(cyclohexylamino)-2-methyl-1-oxobutan-2-yl]-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 405.56 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyclohexylamino)-2-methyl-1-oxobutan-2-yl]-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 3505948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).