N-[(3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-1-[(2R)-1-[(2S,3R)-3-hydroxy-2-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-3-carboxamide

C19H32N4O6 — CID 130258383

IUPACN-[(3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-1-[(2R)-1-[(2S,3R)-3-hydroxy-2-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-3-carboxamide
SMILESC[C@H](C(=O)N1CCC[C@@H]1C(=O)N1CCC(C(=O)NC(C(N)=O)[C@@H](C)O)C1)[C@@H](C)O
InChIInChI=1S/C19H32N4O6/c1-10(11(2)24)18(28)23-7-4-5-14(23)19(29)22-8-6-13(9-22)17(27)21-15(12(3)25)16(20)26/h10-15,24-25H,4-9H2,1-3H3,(H2,20,26)(H,21,27)/t10-,11+,12+,13?,14+,15?/m0/s1
InChIKeyOQDCEKGRDGRPEQ-LPUAYGFDSA-N
MW412.49 g/mol
LogP-1.81
Rot. Bonds7

About N-[(3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-1-[(2R)-1-[(2S,3R)-3-hydroxy-2-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-3-carboxamide

N-[(3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-1-[(2R)-1-[(2S,3R)-3-hydroxy-2-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-3-carboxamide (PubChem CID 130258383) has the molecular formula C19H32N4O6 and a molecular weight of 412.49 g/mol. Its IUPAC name is N-[(3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-1-[(2R)-1-[(2S,3R)-3-hydroxy-2-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-1-[(2R)-1-[(2S,3R)-3-hydroxy-2-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-3-carboxamide
PubChem CID130258383
Molecular FormulaC19H32N4O6
Molecular Weight412.49 g/mol
Exact Mass412.23
IUPAC NameN-[(3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-1-[(2R)-1-[(2S,3R)-3-hydroxy-2-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-3-carboxamide
SMILESC[C@H](C(=O)N1CCC[C@@H]1C(=O)N1CCC(C(=O)NC(C(N)=O)[C@@H](C)O)C1)[C@@H](C)O
InChIInChI=1S/C19H32N4O6/c1-10(11(2)24)18(28)23-7-4-5-14(23)19(29)22-8-6-13(9-22)17(27)21-15(12(3)25)16(20)26/h10-15,24-25H,4-9H2,1-3H3,(H2,20,26)(H,21,27)/t10-,11+,12+,13?,14+,15?/m0/s1
InChIKeyOQDCEKGRDGRPEQ-LPUAYGFDSA-N
XLogP-1.81
TPSA153.27 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 5-1.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-1-[(2R)-1-[(2S,3R)-3-hydroxy-2-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-3-carboxamide?
The IUPAC name of N-[(3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-1-[(2R)-1-[(2S,3R)-3-hydroxy-2-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-3-carboxamide (CID 130258383) is N-[(3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-1-[(2R)-1-[(2S,3R)-3-hydroxy-2-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for N-[(3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-1-[(2R)-1-[(2S,3R)-3-hydroxy-2-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-3-carboxamide?
The canonical SMILES for N-[(3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-1-[(2R)-1-[(2S,3R)-3-hydroxy-2-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-3-carboxamide is C[C@H](C(=O)N1CCC[C@@H]1C(=O)N1CCC(C(=O)NC(C(N)=O)[C@@H](C)O)C1)[C@@H](C)O.
What is the InChIKey of N-[(3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-1-[(2R)-1-[(2S,3R)-3-hydroxy-2-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-3-carboxamide?
The InChIKey is OQDCEKGRDGRPEQ-LPUAYGFDSA-N. The full InChI is InChI=1S/C19H32N4O6/c1-10(11(2)24)18(28)23-7-4-5-14(23)19(29)22-8-6-13(9-22)17(27)21-15(12(3)25)16(20)26/h10-15,24-25H,4-9H2,1-3H3,(H2,20,26)(H,21,27)/t10-,11+,12+,13?,14+,15?/m0/s1.
What are the key properties of N-[(3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-1-[(2R)-1-[(2S,3R)-3-hydroxy-2-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-3-carboxamide?
N-[(3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-1-[(2R)-1-[(2S,3R)-3-hydroxy-2-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-3-carboxamide has a molecular weight of 412.49 g/mol, XLogP of -1.81, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-1-[(2R)-1-[(2S,3R)-3-hydroxy-2-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 130258383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).