(2S,4R)-4-amino-N-ethyl-1-[3-(1,2,4-triazol-1-yl)adamantane-1-carbonyl]pyrrolidine-2-carboxamide

C20H30N6O2 — CID 56706625

IUPAC(2S,4R)-4-amino-N-ethyl-1-[3-(1,2,4-triazol-1-yl)adamantane-1-carbonyl]pyrrolidine-2-carboxamide
SMILESCCNC(=O)[C@@H]1C[C@@H](N)CN1C(=O)C12CC3CC(C1)CC(n1cncn1)(C3)C2
InChIInChI=1S/C20H30N6O2/c1-2-23-17(27)16-4-15(21)9-25(16)18(28)19-5-13-3-14(6-19)8-20(7-13,10-19)26-12-22-11-24-26/h11-16H,2-10,21H2,1H3,(H,23,27)/t13?,14?,15-,16+,19?,20?/m1/s1
InChIKeyNKJKARXMOONAMU-YUWGOEJWSA-N
MW386.50 g/mol
LogP0.64
Rot. Bonds4

About (2S,4R)-4-amino-N-ethyl-1-[3-(1,2,4-triazol-1-yl)adamantane-1-carbonyl]pyrrolidine-2-carboxamide

(2S,4R)-4-amino-N-ethyl-1-[3-(1,2,4-triazol-1-yl)adamantane-1-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 56706625) has the molecular formula C20H30N6O2 and a molecular weight of 386.50 g/mol. Its IUPAC name is (2S,4R)-4-amino-N-ethyl-1-[3-(1,2,4-triazol-1-yl)adamantane-1-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-amino-N-ethyl-1-[3-(1,2,4-triazol-1-yl)adamantane-1-carbonyl]pyrrolidine-2-carboxamide
PubChem CID56706625
Molecular FormulaC20H30N6O2
Molecular Weight386.50 g/mol
Exact Mass386.24
IUPAC Name(2S,4R)-4-amino-N-ethyl-1-[3-(1,2,4-triazol-1-yl)adamantane-1-carbonyl]pyrrolidine-2-carboxamide
SMILESCCNC(=O)[C@@H]1C[C@@H](N)CN1C(=O)C12CC3CC(C1)CC(n1cncn1)(C3)C2
InChIInChI=1S/C20H30N6O2/c1-2-23-17(27)16-4-15(21)9-25(16)18(28)19-5-13-3-14(6-19)8-20(7-13,10-19)26-12-22-11-24-26/h11-16H,2-10,21H2,1H3,(H,23,27)/t13?,14?,15-,16+,19?,20?/m1/s1
InChIKeyNKJKARXMOONAMU-YUWGOEJWSA-N
XLogP0.64
TPSA106.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-amino-N-ethyl-1-[3-(1,2,4-triazol-1-yl)adamantane-1-carbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-amino-N-ethyl-1-[3-(1,2,4-triazol-1-yl)adamantane-1-carbonyl]pyrrolidine-2-carboxamide (CID 56706625) is (2S,4R)-4-amino-N-ethyl-1-[3-(1,2,4-triazol-1-yl)adamantane-1-carbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-amino-N-ethyl-1-[3-(1,2,4-triazol-1-yl)adamantane-1-carbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-amino-N-ethyl-1-[3-(1,2,4-triazol-1-yl)adamantane-1-carbonyl]pyrrolidine-2-carboxamide is CCNC(=O)[C@@H]1C[C@@H](N)CN1C(=O)C12CC3CC(C1)CC(n1cncn1)(C3)C2.
What is the InChIKey of (2S,4R)-4-amino-N-ethyl-1-[3-(1,2,4-triazol-1-yl)adamantane-1-carbonyl]pyrrolidine-2-carboxamide?
The InChIKey is NKJKARXMOONAMU-YUWGOEJWSA-N. The full InChI is InChI=1S/C20H30N6O2/c1-2-23-17(27)16-4-15(21)9-25(16)18(28)19-5-13-3-14(6-19)8-20(7-13,10-19)26-12-22-11-24-26/h11-16H,2-10,21H2,1H3,(H,23,27)/t13?,14?,15-,16+,19?,20?/m1/s1.
What are the key properties of (2S,4R)-4-amino-N-ethyl-1-[3-(1,2,4-triazol-1-yl)adamantane-1-carbonyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-amino-N-ethyl-1-[3-(1,2,4-triazol-1-yl)adamantane-1-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 386.50 g/mol, XLogP of 0.64, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-amino-N-ethyl-1-[3-(1,2,4-triazol-1-yl)adamantane-1-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 56706625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).