(2S,4S)-N,N-diethyl-4-[4-[[methyl(pyrrolidine-1-carbonyl)amino]methyl]triazol-1-yl]pyrrolidine-2-carboxamide

C18H31N7O2 — CID 56743888

IUPAC(2S,4S)-N,N-diethyl-4-[4-[[methyl(pyrrolidine-1-carbonyl)amino]methyl]triazol-1-yl]pyrrolidine-2-carboxamide
SMILESCCN(CC)C(=O)[C@@H]1C[C@H](n2cc(CN(C)C(=O)N3CCCC3)nn2)CN1
InChIInChI=1S/C18H31N7O2/c1-4-23(5-2)17(26)16-10-15(11-19-16)25-13-14(20-21-25)12-22(3)18(27)24-8-6-7-9-24/h13,15-16,19H,4-12H2,1-3H3/t15-,16-/m0/s1
InChIKeyGYHXHXDRZBZHEN-HOTGVXAUSA-N
MW377.49 g/mol
LogP0.70
Rot. Bonds6

About (2S,4S)-N,N-diethyl-4-[4-[[methyl(pyrrolidine-1-carbonyl)amino]methyl]triazol-1-yl]pyrrolidine-2-carboxamide

(2S,4S)-N,N-diethyl-4-[4-[[methyl(pyrrolidine-1-carbonyl)amino]methyl]triazol-1-yl]pyrrolidine-2-carboxamide (PubChem CID 56743888) has the molecular formula C18H31N7O2 and a molecular weight of 377.49 g/mol. Its IUPAC name is (2S,4S)-N,N-diethyl-4-[4-[[methyl(pyrrolidine-1-carbonyl)amino]methyl]triazol-1-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N,N-diethyl-4-[4-[[methyl(pyrrolidine-1-carbonyl)amino]methyl]triazol-1-yl]pyrrolidine-2-carboxamide
PubChem CID56743888
Molecular FormulaC18H31N7O2
Molecular Weight377.49 g/mol
Exact Mass377.25
IUPAC Name(2S,4S)-N,N-diethyl-4-[4-[[methyl(pyrrolidine-1-carbonyl)amino]methyl]triazol-1-yl]pyrrolidine-2-carboxamide
SMILESCCN(CC)C(=O)[C@@H]1C[C@H](n2cc(CN(C)C(=O)N3CCCC3)nn2)CN1
InChIInChI=1S/C18H31N7O2/c1-4-23(5-2)17(26)16-10-15(11-19-16)25-13-14(20-21-25)12-22(3)18(27)24-8-6-7-9-24/h13,15-16,19H,4-12H2,1-3H3/t15-,16-/m0/s1
InChIKeyGYHXHXDRZBZHEN-HOTGVXAUSA-N
XLogP0.70
TPSA86.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N,N-diethyl-4-[4-[[methyl(pyrrolidine-1-carbonyl)amino]methyl]triazol-1-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-N,N-diethyl-4-[4-[[methyl(pyrrolidine-1-carbonyl)amino]methyl]triazol-1-yl]pyrrolidine-2-carboxamide (CID 56743888) is (2S,4S)-N,N-diethyl-4-[4-[[methyl(pyrrolidine-1-carbonyl)amino]methyl]triazol-1-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-N,N-diethyl-4-[4-[[methyl(pyrrolidine-1-carbonyl)amino]methyl]triazol-1-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-N,N-diethyl-4-[4-[[methyl(pyrrolidine-1-carbonyl)amino]methyl]triazol-1-yl]pyrrolidine-2-carboxamide is CCN(CC)C(=O)[C@@H]1C[C@H](n2cc(CN(C)C(=O)N3CCCC3)nn2)CN1.
What is the InChIKey of (2S,4S)-N,N-diethyl-4-[4-[[methyl(pyrrolidine-1-carbonyl)amino]methyl]triazol-1-yl]pyrrolidine-2-carboxamide?
The InChIKey is GYHXHXDRZBZHEN-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H31N7O2/c1-4-23(5-2)17(26)16-10-15(11-19-16)25-13-14(20-21-25)12-22(3)18(27)24-8-6-7-9-24/h13,15-16,19H,4-12H2,1-3H3/t15-,16-/m0/s1.
What are the key properties of (2S,4S)-N,N-diethyl-4-[4-[[methyl(pyrrolidine-1-carbonyl)amino]methyl]triazol-1-yl]pyrrolidine-2-carboxamide?
(2S,4S)-N,N-diethyl-4-[4-[[methyl(pyrrolidine-1-carbonyl)amino]methyl]triazol-1-yl]pyrrolidine-2-carboxamide has a molecular weight of 377.49 g/mol, XLogP of 0.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N,N-diethyl-4-[4-[[methyl(pyrrolidine-1-carbonyl)amino]methyl]triazol-1-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 56743888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).