N-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-(2-methoxyethylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide

C17H28N6O4 — CID 171908524

IUPACN-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-(2-methoxyethylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide
SMILESCOCCNC(=O)C[C@H]1CC[C@@H](CNC(=O)c2n[nH]c(=O)[nH]2)N1CC1CC1
InChIInChI=1S/C17H28N6O4/c1-27-7-6-18-14(24)8-12-4-5-13(23(12)10-11-2-3-11)9-19-16(25)15-20-17(26)22-21-15/h11-13H,2-10H2,1H3,(H,18,24)(H,19,25)(H2,20,21,22,26)/t12-,13+/m1/s1
InChIKeyWYVDQXZVEJKAPF-OLZOCXBDSA-N
MW380.45 g/mol
LogP-0.78
Rot. Bonds10

About N-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-(2-methoxyethylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide

N-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-(2-methoxyethylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide (PubChem CID 171908524) has the molecular formula C17H28N6O4 and a molecular weight of 380.45 g/mol. Its IUPAC name is N-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-(2-methoxyethylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-(2-methoxyethylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide
PubChem CID171908524
Molecular FormulaC17H28N6O4
Molecular Weight380.45 g/mol
Exact Mass380.22
IUPAC NameN-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-(2-methoxyethylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide
SMILESCOCCNC(=O)C[C@H]1CC[C@@H](CNC(=O)c2n[nH]c(=O)[nH]2)N1CC1CC1
InChIInChI=1S/C17H28N6O4/c1-27-7-6-18-14(24)8-12-4-5-13(23(12)10-11-2-3-11)9-19-16(25)15-20-17(26)22-21-15/h11-13H,2-10H2,1H3,(H,18,24)(H,19,25)(H2,20,21,22,26)/t12-,13+/m1/s1
InChIKeyWYVDQXZVEJKAPF-OLZOCXBDSA-N
XLogP-0.78
TPSA132.21 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 5-0.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-(2-methoxyethylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-(2-methoxyethylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-(2-methoxyethylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide (CID 171908524) is N-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-(2-methoxyethylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-(2-methoxyethylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-(2-methoxyethylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide is COCCNC(=O)C[C@H]1CC[C@@H](CNC(=O)c2n[nH]c(=O)[nH]2)N1CC1CC1.
What is the InChIKey of N-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-(2-methoxyethylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide?
The InChIKey is WYVDQXZVEJKAPF-OLZOCXBDSA-N. The full InChI is InChI=1S/C17H28N6O4/c1-27-7-6-18-14(24)8-12-4-5-13(23(12)10-11-2-3-11)9-19-16(25)15-20-17(26)22-21-15/h11-13H,2-10H2,1H3,(H,18,24)(H,19,25)(H2,20,21,22,26)/t12-,13+/m1/s1.
What are the key properties of N-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-(2-methoxyethylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide?
N-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-(2-methoxyethylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide has a molecular weight of 380.45 g/mol, XLogP of -0.78, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-(2-methoxyethylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 171908524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).