5-[(2S)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidine-2-carbonyl]-1,5-diazacycloundecan-2-one

C20H31N3O2S — CID 110201462

IUPAC5-[(2S)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidine-2-carbonyl]-1,5-diazacycloundecan-2-one
SMILESCc1ccc(CN2CCC[C@H]2C(=O)N2CCCCCCNC(=O)CC2)s1
InChIInChI=1S/C20H31N3O2S/c1-16-8-9-17(26-16)15-23-13-6-7-18(23)20(25)22-12-5-3-2-4-11-21-19(24)10-14-22/h8-9,18H,2-7,10-15H2,1H3,(H,21,24)/t18-/m0/s1
InChIKeyITXLPKVMIAMRKB-SFHVURJKSA-N
MW377.55 g/mol
LogP2.93
Rot. Bonds3

About 5-[(2S)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidine-2-carbonyl]-1,5-diazacycloundecan-2-one

5-[(2S)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidine-2-carbonyl]-1,5-diazacycloundecan-2-one (PubChem CID 110201462) has the molecular formula C20H31N3O2S and a molecular weight of 377.55 g/mol. Its IUPAC name is 5-[(2S)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidine-2-carbonyl]-1,5-diazacycloundecan-2-one.

Molecular Properties

Compound Name5-[(2S)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidine-2-carbonyl]-1,5-diazacycloundecan-2-one
PubChem CID110201462
Molecular FormulaC20H31N3O2S
Molecular Weight377.55 g/mol
Exact Mass377.21
IUPAC Name5-[(2S)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidine-2-carbonyl]-1,5-diazacycloundecan-2-one
SMILESCc1ccc(CN2CCC[C@H]2C(=O)N2CCCCCCNC(=O)CC2)s1
InChIInChI=1S/C20H31N3O2S/c1-16-8-9-17(26-16)15-23-13-6-7-18(23)20(25)22-12-5-3-2-4-11-21-19(24)10-14-22/h8-9,18H,2-7,10-15H2,1H3,(H,21,24)/t18-/m0/s1
InChIKeyITXLPKVMIAMRKB-SFHVURJKSA-N
XLogP2.93
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.55
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidine-2-carbonyl]-1,5-diazacycloundecan-2-one?
The IUPAC name of 5-[(2S)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidine-2-carbonyl]-1,5-diazacycloundecan-2-one (CID 110201462) is 5-[(2S)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidine-2-carbonyl]-1,5-diazacycloundecan-2-one.
What is the SMILES notation for 5-[(2S)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidine-2-carbonyl]-1,5-diazacycloundecan-2-one?
The canonical SMILES for 5-[(2S)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidine-2-carbonyl]-1,5-diazacycloundecan-2-one is Cc1ccc(CN2CCC[C@H]2C(=O)N2CCCCCCNC(=O)CC2)s1.
What is the InChIKey of 5-[(2S)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidine-2-carbonyl]-1,5-diazacycloundecan-2-one?
The InChIKey is ITXLPKVMIAMRKB-SFHVURJKSA-N. The full InChI is InChI=1S/C20H31N3O2S/c1-16-8-9-17(26-16)15-23-13-6-7-18(23)20(25)22-12-5-3-2-4-11-21-19(24)10-14-22/h8-9,18H,2-7,10-15H2,1H3,(H,21,24)/t18-/m0/s1.
What are the key properties of 5-[(2S)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidine-2-carbonyl]-1,5-diazacycloundecan-2-one?
5-[(2S)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidine-2-carbonyl]-1,5-diazacycloundecan-2-one has a molecular weight of 377.55 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidine-2-carbonyl]-1,5-diazacycloundecan-2-one is sourced from PubChem (CID 110201462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).