(3S)-N-(formylcarbamoyl)-3-methyl-1-[2-[1-[5-(methylamino)-1,3,4-oxadiazol-2-yl]propylamino]acetyl]pyrrolidine-2-carboxamide

C16H25N7O5 — CID 126707232

IUPAC(3S)-N-(formylcarbamoyl)-3-methyl-1-[2-[1-[5-(methylamino)-1,3,4-oxadiazol-2-yl]propylamino]acetyl]pyrrolidine-2-carboxamide
SMILESCCC(NCC(=O)N1CC[C@H](C)C1C(=O)NC(=O)NC=O)c1nnc(NC)o1
InChIInChI=1S/C16H25N7O5/c1-4-10(14-21-22-16(17-3)28-14)18-7-11(25)23-6-5-9(2)12(23)13(26)20-15(27)19-8-24/h8-10,12,18H,4-7H2,1-3H3,(H,17,22)(H2,19,20,24,26,27)/t9-,10?,12?/m0/s1
InChIKeyCWGFSTKVLSMGGJ-BMQDGWLCSA-N
MW395.42 g/mol
LogP-0.63
Rot. Bonds8

About (3S)-N-(formylcarbamoyl)-3-methyl-1-[2-[1-[5-(methylamino)-1,3,4-oxadiazol-2-yl]propylamino]acetyl]pyrrolidine-2-carboxamide

(3S)-N-(formylcarbamoyl)-3-methyl-1-[2-[1-[5-(methylamino)-1,3,4-oxadiazol-2-yl]propylamino]acetyl]pyrrolidine-2-carboxamide (PubChem CID 126707232) has the molecular formula C16H25N7O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is (3S)-N-(formylcarbamoyl)-3-methyl-1-[2-[1-[5-(methylamino)-1,3,4-oxadiazol-2-yl]propylamino]acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(3S)-N-(formylcarbamoyl)-3-methyl-1-[2-[1-[5-(methylamino)-1,3,4-oxadiazol-2-yl]propylamino]acetyl]pyrrolidine-2-carboxamide
PubChem CID126707232
Molecular FormulaC16H25N7O5
Molecular Weight395.42 g/mol
Exact Mass395.19
IUPAC Name(3S)-N-(formylcarbamoyl)-3-methyl-1-[2-[1-[5-(methylamino)-1,3,4-oxadiazol-2-yl]propylamino]acetyl]pyrrolidine-2-carboxamide
SMILESCCC(NCC(=O)N1CC[C@H](C)C1C(=O)NC(=O)NC=O)c1nnc(NC)o1
InChIInChI=1S/C16H25N7O5/c1-4-10(14-21-22-16(17-3)28-14)18-7-11(25)23-6-5-9(2)12(23)13(26)20-15(27)19-8-24/h8-10,12,18H,4-7H2,1-3H3,(H,17,22)(H2,19,20,24,26,27)/t9-,10?,12?/m0/s1
InChIKeyCWGFSTKVLSMGGJ-BMQDGWLCSA-N
XLogP-0.63
TPSA158.56 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 5-0.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-(formylcarbamoyl)-3-methyl-1-[2-[1-[5-(methylamino)-1,3,4-oxadiazol-2-yl]propylamino]acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of (3S)-N-(formylcarbamoyl)-3-methyl-1-[2-[1-[5-(methylamino)-1,3,4-oxadiazol-2-yl]propylamino]acetyl]pyrrolidine-2-carboxamide (CID 126707232) is (3S)-N-(formylcarbamoyl)-3-methyl-1-[2-[1-[5-(methylamino)-1,3,4-oxadiazol-2-yl]propylamino]acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (3S)-N-(formylcarbamoyl)-3-methyl-1-[2-[1-[5-(methylamino)-1,3,4-oxadiazol-2-yl]propylamino]acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (3S)-N-(formylcarbamoyl)-3-methyl-1-[2-[1-[5-(methylamino)-1,3,4-oxadiazol-2-yl]propylamino]acetyl]pyrrolidine-2-carboxamide is CCC(NCC(=O)N1CC[C@H](C)C1C(=O)NC(=O)NC=O)c1nnc(NC)o1.
What is the InChIKey of (3S)-N-(formylcarbamoyl)-3-methyl-1-[2-[1-[5-(methylamino)-1,3,4-oxadiazol-2-yl]propylamino]acetyl]pyrrolidine-2-carboxamide?
The InChIKey is CWGFSTKVLSMGGJ-BMQDGWLCSA-N. The full InChI is InChI=1S/C16H25N7O5/c1-4-10(14-21-22-16(17-3)28-14)18-7-11(25)23-6-5-9(2)12(23)13(26)20-15(27)19-8-24/h8-10,12,18H,4-7H2,1-3H3,(H,17,22)(H2,19,20,24,26,27)/t9-,10?,12?/m0/s1.
What are the key properties of (3S)-N-(formylcarbamoyl)-3-methyl-1-[2-[1-[5-(methylamino)-1,3,4-oxadiazol-2-yl]propylamino]acetyl]pyrrolidine-2-carboxamide?
(3S)-N-(formylcarbamoyl)-3-methyl-1-[2-[1-[5-(methylamino)-1,3,4-oxadiazol-2-yl]propylamino]acetyl]pyrrolidine-2-carboxamide has a molecular weight of 395.42 g/mol, XLogP of -0.63, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(formylcarbamoyl)-3-methyl-1-[2-[1-[5-(methylamino)-1,3,4-oxadiazol-2-yl]propylamino]acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 126707232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).