methyl (2S,4R)-1-(1-acetyl-3-methylpyrrolidine-3-carbonyl)-4-[4-[3-(carbamoylamino)phenyl]triazol-1-yl]pyrrolidine-2-carboxylate

C23H29N7O5 — CID 167969314

IUPACmethyl (2S,4R)-1-(1-acetyl-3-methylpyrrolidine-3-carbonyl)-4-[4-[3-(carbamoylamino)phenyl]triazol-1-yl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](n2cc(-c3cccc(NC(N)=O)c3)nn2)CN1C(=O)C1(C)CCN(C(C)=O)C1
InChIInChI=1S/C23H29N7O5/c1-14(31)28-8-7-23(2,13-28)21(33)29-11-17(10-19(29)20(32)35-3)30-12-18(26-27-30)15-5-4-6-16(9-15)25-22(24)34/h4-6,9,12,17,19H,7-8,10-11,13H2,1-3H3,(H3,24,25,34)/t17-,19+,23?/m1/s1
InChIKeyPCPYAKDCLSNYFB-OECOBVRJSA-N
MW483.53 g/mol
LogP1.01
Rot. Bonds5

About methyl (2S,4R)-1-(1-acetyl-3-methylpyrrolidine-3-carbonyl)-4-[4-[3-(carbamoylamino)phenyl]triazol-1-yl]pyrrolidine-2-carboxylate

methyl (2S,4R)-1-(1-acetyl-3-methylpyrrolidine-3-carbonyl)-4-[4-[3-(carbamoylamino)phenyl]triazol-1-yl]pyrrolidine-2-carboxylate (PubChem CID 167969314) has the molecular formula C23H29N7O5 and a molecular weight of 483.53 g/mol. Its IUPAC name is methyl (2S,4R)-1-(1-acetyl-3-methylpyrrolidine-3-carbonyl)-4-[4-[3-(carbamoylamino)phenyl]triazol-1-yl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-1-(1-acetyl-3-methylpyrrolidine-3-carbonyl)-4-[4-[3-(carbamoylamino)phenyl]triazol-1-yl]pyrrolidine-2-carboxylate
PubChem CID167969314
Molecular FormulaC23H29N7O5
Molecular Weight483.53 g/mol
Exact Mass483.22
IUPAC Namemethyl (2S,4R)-1-(1-acetyl-3-methylpyrrolidine-3-carbonyl)-4-[4-[3-(carbamoylamino)phenyl]triazol-1-yl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](n2cc(-c3cccc(NC(N)=O)c3)nn2)CN1C(=O)C1(C)CCN(C(C)=O)C1
InChIInChI=1S/C23H29N7O5/c1-14(31)28-8-7-23(2,13-28)21(33)29-11-17(10-19(29)20(32)35-3)30-12-18(26-27-30)15-5-4-6-16(9-15)25-22(24)34/h4-6,9,12,17,19H,7-8,10-11,13H2,1-3H3,(H3,24,25,34)/t17-,19+,23?/m1/s1
InChIKeyPCPYAKDCLSNYFB-OECOBVRJSA-N
XLogP1.01
TPSA152.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.53
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-1-(1-acetyl-3-methylpyrrolidine-3-carbonyl)-4-[4-[3-(carbamoylamino)phenyl]triazol-1-yl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-1-(1-acetyl-3-methylpyrrolidine-3-carbonyl)-4-[4-[3-(carbamoylamino)phenyl]triazol-1-yl]pyrrolidine-2-carboxylate (CID 167969314) is methyl (2S,4R)-1-(1-acetyl-3-methylpyrrolidine-3-carbonyl)-4-[4-[3-(carbamoylamino)phenyl]triazol-1-yl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-1-(1-acetyl-3-methylpyrrolidine-3-carbonyl)-4-[4-[3-(carbamoylamino)phenyl]triazol-1-yl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-1-(1-acetyl-3-methylpyrrolidine-3-carbonyl)-4-[4-[3-(carbamoylamino)phenyl]triazol-1-yl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](n2cc(-c3cccc(NC(N)=O)c3)nn2)CN1C(=O)C1(C)CCN(C(C)=O)C1.
What is the InChIKey of methyl (2S,4R)-1-(1-acetyl-3-methylpyrrolidine-3-carbonyl)-4-[4-[3-(carbamoylamino)phenyl]triazol-1-yl]pyrrolidine-2-carboxylate?
The InChIKey is PCPYAKDCLSNYFB-OECOBVRJSA-N. The full InChI is InChI=1S/C23H29N7O5/c1-14(31)28-8-7-23(2,13-28)21(33)29-11-17(10-19(29)20(32)35-3)30-12-18(26-27-30)15-5-4-6-16(9-15)25-22(24)34/h4-6,9,12,17,19H,7-8,10-11,13H2,1-3H3,(H3,24,25,34)/t17-,19+,23?/m1/s1.
What are the key properties of methyl (2S,4R)-1-(1-acetyl-3-methylpyrrolidine-3-carbonyl)-4-[4-[3-(carbamoylamino)phenyl]triazol-1-yl]pyrrolidine-2-carboxylate?
methyl (2S,4R)-1-(1-acetyl-3-methylpyrrolidine-3-carbonyl)-4-[4-[3-(carbamoylamino)phenyl]triazol-1-yl]pyrrolidine-2-carboxylate has a molecular weight of 483.53 g/mol, XLogP of 1.01, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-1-(1-acetyl-3-methylpyrrolidine-3-carbonyl)-4-[4-[3-(carbamoylamino)phenyl]triazol-1-yl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 167969314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).