(2R)-N,N-diethyl-2-[(2R,5S)-5-[(2R)-2-[4-[2-(4-phenoxyphenyl)ethynyl]triazol-1-yl]propyl]oxolan-2-yl]propanamide

C30H36N4O3 — CID 44568116

IUPAC(2R)-N,N-diethyl-2-[(2R,5S)-5-[(2R)-2-[4-[2-(4-phenoxyphenyl)ethynyl]triazol-1-yl]propyl]oxolan-2-yl]propanamide
SMILESCCN(CC)C(=O)[C@H](C)[C@H]1CC[C@@H](C[C@@H](C)n2cc(C#Cc3ccc(Oc4ccccc4)cc3)nn2)O1
InChIInChI=1S/C30H36N4O3/c1-5-33(6-2)30(35)23(4)29-19-18-28(37-29)20-22(3)34-21-25(31-32-34)15-12-24-13-16-27(17-14-24)36-26-10-8-7-9-11-26/h7-11,13-14,16-17,21-23,28-29H,5-6,18-20H2,1-4H3/t22-,23-,28+,29-/m1/s1
InChIKeyKSEFAXPKRVHYIO-CKBJTTGDSA-N
MW500.64 g/mol
LogP5.47
Rot. Bonds9

About (2R)-N,N-diethyl-2-[(2R,5S)-5-[(2R)-2-[4-[2-(4-phenoxyphenyl)ethynyl]triazol-1-yl]propyl]oxolan-2-yl]propanamide

(2R)-N,N-diethyl-2-[(2R,5S)-5-[(2R)-2-[4-[2-(4-phenoxyphenyl)ethynyl]triazol-1-yl]propyl]oxolan-2-yl]propanamide (PubChem CID 44568116) has the molecular formula C30H36N4O3 and a molecular weight of 500.64 g/mol. Its IUPAC name is (2R)-N,N-diethyl-2-[(2R,5S)-5-[(2R)-2-[4-[2-(4-phenoxyphenyl)ethynyl]triazol-1-yl]propyl]oxolan-2-yl]propanamide.

Molecular Properties

Compound Name(2R)-N,N-diethyl-2-[(2R,5S)-5-[(2R)-2-[4-[2-(4-phenoxyphenyl)ethynyl]triazol-1-yl]propyl]oxolan-2-yl]propanamide
PubChem CID44568116
Molecular FormulaC30H36N4O3
Molecular Weight500.64 g/mol
Exact Mass500.28
IUPAC Name(2R)-N,N-diethyl-2-[(2R,5S)-5-[(2R)-2-[4-[2-(4-phenoxyphenyl)ethynyl]triazol-1-yl]propyl]oxolan-2-yl]propanamide
SMILESCCN(CC)C(=O)[C@H](C)[C@H]1CC[C@@H](C[C@@H](C)n2cc(C#Cc3ccc(Oc4ccccc4)cc3)nn2)O1
InChIInChI=1S/C30H36N4O3/c1-5-33(6-2)30(35)23(4)29-19-18-28(37-29)20-22(3)34-21-25(31-32-34)15-12-24-13-16-27(17-14-24)36-26-10-8-7-9-11-26/h7-11,13-14,16-17,21-23,28-29H,5-6,18-20H2,1-4H3/t22-,23-,28+,29-/m1/s1
InChIKeyKSEFAXPKRVHYIO-CKBJTTGDSA-N
XLogP5.47
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.64
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-N,N-diethyl-2-[(2R,5S)-5-[(2R)-2-[4-[2-(4-phenoxyphenyl)ethynyl]triazol-1-yl]propyl]oxolan-2-yl]propanamide?
The IUPAC name of (2R)-N,N-diethyl-2-[(2R,5S)-5-[(2R)-2-[4-[2-(4-phenoxyphenyl)ethynyl]triazol-1-yl]propyl]oxolan-2-yl]propanamide (CID 44568116) is (2R)-N,N-diethyl-2-[(2R,5S)-5-[(2R)-2-[4-[2-(4-phenoxyphenyl)ethynyl]triazol-1-yl]propyl]oxolan-2-yl]propanamide.
What is the SMILES notation for (2R)-N,N-diethyl-2-[(2R,5S)-5-[(2R)-2-[4-[2-(4-phenoxyphenyl)ethynyl]triazol-1-yl]propyl]oxolan-2-yl]propanamide?
The canonical SMILES for (2R)-N,N-diethyl-2-[(2R,5S)-5-[(2R)-2-[4-[2-(4-phenoxyphenyl)ethynyl]triazol-1-yl]propyl]oxolan-2-yl]propanamide is CCN(CC)C(=O)[C@H](C)[C@H]1CC[C@@H](C[C@@H](C)n2cc(C#Cc3ccc(Oc4ccccc4)cc3)nn2)O1.
What is the InChIKey of (2R)-N,N-diethyl-2-[(2R,5S)-5-[(2R)-2-[4-[2-(4-phenoxyphenyl)ethynyl]triazol-1-yl]propyl]oxolan-2-yl]propanamide?
The InChIKey is KSEFAXPKRVHYIO-CKBJTTGDSA-N. The full InChI is InChI=1S/C30H36N4O3/c1-5-33(6-2)30(35)23(4)29-19-18-28(37-29)20-22(3)34-21-25(31-32-34)15-12-24-13-16-27(17-14-24)36-26-10-8-7-9-11-26/h7-11,13-14,16-17,21-23,28-29H,5-6,18-20H2,1-4H3/t22-,23-,28+,29-/m1/s1.
What are the key properties of (2R)-N,N-diethyl-2-[(2R,5S)-5-[(2R)-2-[4-[2-(4-phenoxyphenyl)ethynyl]triazol-1-yl]propyl]oxolan-2-yl]propanamide?
(2R)-N,N-diethyl-2-[(2R,5S)-5-[(2R)-2-[4-[2-(4-phenoxyphenyl)ethynyl]triazol-1-yl]propyl]oxolan-2-yl]propanamide has a molecular weight of 500.64 g/mol, XLogP of 5.47, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N,N-diethyl-2-[(2R,5S)-5-[(2R)-2-[4-[2-(4-phenoxyphenyl)ethynyl]triazol-1-yl]propyl]oxolan-2-yl]propanamide is sourced from PubChem (CID 44568116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).