(2S,4R)-N-methyl-4-[4-[2-[(2-methylphenyl)carbamoylamino]propan-2-yl]triazol-1-yl]pyrrolidine-2-carboxamide

C19H27N7O2 — CID 56742355

IUPAC(2S,4R)-N-methyl-4-[4-[2-[(2-methylphenyl)carbamoylamino]propan-2-yl]triazol-1-yl]pyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@@H](n2cc(C(C)(C)NC(=O)Nc3ccccc3C)nn2)CN1
InChIInChI=1S/C19H27N7O2/c1-12-7-5-6-8-14(12)22-18(28)23-19(2,3)16-11-26(25-24-16)13-9-15(21-10-13)17(27)20-4/h5-8,11,13,15,21H,9-10H2,1-4H3,(H,20,27)(H2,22,23,28)/t13-,15+/m1/s1
InChIKeyQKVYNIAHVRPQSK-HIFRSBDPSA-N
MW385.47 g/mol
LogP1.29
Rot. Bonds5

About (2S,4R)-N-methyl-4-[4-[2-[(2-methylphenyl)carbamoylamino]propan-2-yl]triazol-1-yl]pyrrolidine-2-carboxamide

(2S,4R)-N-methyl-4-[4-[2-[(2-methylphenyl)carbamoylamino]propan-2-yl]triazol-1-yl]pyrrolidine-2-carboxamide (PubChem CID 56742355) has the molecular formula C19H27N7O2 and a molecular weight of 385.47 g/mol. Its IUPAC name is (2S,4R)-N-methyl-4-[4-[2-[(2-methylphenyl)carbamoylamino]propan-2-yl]triazol-1-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-methyl-4-[4-[2-[(2-methylphenyl)carbamoylamino]propan-2-yl]triazol-1-yl]pyrrolidine-2-carboxamide
PubChem CID56742355
Molecular FormulaC19H27N7O2
Molecular Weight385.47 g/mol
Exact Mass385.22
IUPAC Name(2S,4R)-N-methyl-4-[4-[2-[(2-methylphenyl)carbamoylamino]propan-2-yl]triazol-1-yl]pyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@@H](n2cc(C(C)(C)NC(=O)Nc3ccccc3C)nn2)CN1
InChIInChI=1S/C19H27N7O2/c1-12-7-5-6-8-14(12)22-18(28)23-19(2,3)16-11-26(25-24-16)13-9-15(21-10-13)17(27)20-4/h5-8,11,13,15,21H,9-10H2,1-4H3,(H,20,27)(H2,22,23,28)/t13-,15+/m1/s1
InChIKeyQKVYNIAHVRPQSK-HIFRSBDPSA-N
XLogP1.29
TPSA112.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 51.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-methyl-4-[4-[2-[(2-methylphenyl)carbamoylamino]propan-2-yl]triazol-1-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-methyl-4-[4-[2-[(2-methylphenyl)carbamoylamino]propan-2-yl]triazol-1-yl]pyrrolidine-2-carboxamide (CID 56742355) is (2S,4R)-N-methyl-4-[4-[2-[(2-methylphenyl)carbamoylamino]propan-2-yl]triazol-1-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-methyl-4-[4-[2-[(2-methylphenyl)carbamoylamino]propan-2-yl]triazol-1-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-methyl-4-[4-[2-[(2-methylphenyl)carbamoylamino]propan-2-yl]triazol-1-yl]pyrrolidine-2-carboxamide is CNC(=O)[C@@H]1C[C@@H](n2cc(C(C)(C)NC(=O)Nc3ccccc3C)nn2)CN1.
What is the InChIKey of (2S,4R)-N-methyl-4-[4-[2-[(2-methylphenyl)carbamoylamino]propan-2-yl]triazol-1-yl]pyrrolidine-2-carboxamide?
The InChIKey is QKVYNIAHVRPQSK-HIFRSBDPSA-N. The full InChI is InChI=1S/C19H27N7O2/c1-12-7-5-6-8-14(12)22-18(28)23-19(2,3)16-11-26(25-24-16)13-9-15(21-10-13)17(27)20-4/h5-8,11,13,15,21H,9-10H2,1-4H3,(H,20,27)(H2,22,23,28)/t13-,15+/m1/s1.
What are the key properties of (2S,4R)-N-methyl-4-[4-[2-[(2-methylphenyl)carbamoylamino]propan-2-yl]triazol-1-yl]pyrrolidine-2-carboxamide?
(2S,4R)-N-methyl-4-[4-[2-[(2-methylphenyl)carbamoylamino]propan-2-yl]triazol-1-yl]pyrrolidine-2-carboxamide has a molecular weight of 385.47 g/mol, XLogP of 1.29, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-methyl-4-[4-[2-[(2-methylphenyl)carbamoylamino]propan-2-yl]triazol-1-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 56742355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).