[(2S,3R)-3-acetyloxy-1-methoxy-1-oxobutan-2-yl]-[2-benzyl-1-(pyrrolidine-2-carbonyl)pyrrolidin-2-yl]carbamic acid

C24H33N3O7 — CID 138597555

IUPAC[(2S,3R)-3-acetyloxy-1-methoxy-1-oxobutan-2-yl]-[2-benzyl-1-(pyrrolidine-2-carbonyl)pyrrolidin-2-yl]carbamic acid
SMILESCOC(=O)[C@H]([C@@H](C)OC(C)=O)N(C(=O)O)C1(Cc2ccccc2)CCCN1C(=O)C1CCCN1
InChIInChI=1S/C24H33N3O7/c1-16(34-17(2)28)20(22(30)33-3)27(23(31)32)24(15-18-9-5-4-6-10-18)12-8-14-26(24)21(29)19-11-7-13-25-19/h4-6,9-10,16,19-20,25H,7-8,11-15H2,1-3H3,(H,31,32)/t16-,19?,20+,24?/m1/s1
InChIKeyMDOWMUXPCZGSOR-NZBVYWSLSA-N
MW475.54 g/mol
LogP1.77
Rot. Bonds8

About [(2S,3R)-3-acetyloxy-1-methoxy-1-oxobutan-2-yl]-[2-benzyl-1-(pyrrolidine-2-carbonyl)pyrrolidin-2-yl]carbamic acid

[(2S,3R)-3-acetyloxy-1-methoxy-1-oxobutan-2-yl]-[2-benzyl-1-(pyrrolidine-2-carbonyl)pyrrolidin-2-yl]carbamic acid (PubChem CID 138597555) has the molecular formula C24H33N3O7 and a molecular weight of 475.54 g/mol. Its IUPAC name is [(2S,3R)-3-acetyloxy-1-methoxy-1-oxobutan-2-yl]-[2-benzyl-1-(pyrrolidine-2-carbonyl)pyrrolidin-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S,3R)-3-acetyloxy-1-methoxy-1-oxobutan-2-yl]-[2-benzyl-1-(pyrrolidine-2-carbonyl)pyrrolidin-2-yl]carbamic acid
PubChem CID138597555
Molecular FormulaC24H33N3O7
Molecular Weight475.54 g/mol
Exact Mass475.23
IUPAC Name[(2S,3R)-3-acetyloxy-1-methoxy-1-oxobutan-2-yl]-[2-benzyl-1-(pyrrolidine-2-carbonyl)pyrrolidin-2-yl]carbamic acid
SMILESCOC(=O)[C@H]([C@@H](C)OC(C)=O)N(C(=O)O)C1(Cc2ccccc2)CCCN1C(=O)C1CCCN1
InChIInChI=1S/C24H33N3O7/c1-16(34-17(2)28)20(22(30)33-3)27(23(31)32)24(15-18-9-5-4-6-10-18)12-8-14-26(24)21(29)19-11-7-13-25-19/h4-6,9-10,16,19-20,25H,7-8,11-15H2,1-3H3,(H,31,32)/t16-,19?,20+,24?/m1/s1
InChIKeyMDOWMUXPCZGSOR-NZBVYWSLSA-N
XLogP1.77
TPSA125.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.54
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-acetyloxy-1-methoxy-1-oxobutan-2-yl]-[2-benzyl-1-(pyrrolidine-2-carbonyl)pyrrolidin-2-yl]carbamic acid?
The IUPAC name of [(2S,3R)-3-acetyloxy-1-methoxy-1-oxobutan-2-yl]-[2-benzyl-1-(pyrrolidine-2-carbonyl)pyrrolidin-2-yl]carbamic acid (CID 138597555) is [(2S,3R)-3-acetyloxy-1-methoxy-1-oxobutan-2-yl]-[2-benzyl-1-(pyrrolidine-2-carbonyl)pyrrolidin-2-yl]carbamic acid.
What is the SMILES notation for [(2S,3R)-3-acetyloxy-1-methoxy-1-oxobutan-2-yl]-[2-benzyl-1-(pyrrolidine-2-carbonyl)pyrrolidin-2-yl]carbamic acid?
The canonical SMILES for [(2S,3R)-3-acetyloxy-1-methoxy-1-oxobutan-2-yl]-[2-benzyl-1-(pyrrolidine-2-carbonyl)pyrrolidin-2-yl]carbamic acid is COC(=O)[C@H]([C@@H](C)OC(C)=O)N(C(=O)O)C1(Cc2ccccc2)CCCN1C(=O)C1CCCN1.
What is the InChIKey of [(2S,3R)-3-acetyloxy-1-methoxy-1-oxobutan-2-yl]-[2-benzyl-1-(pyrrolidine-2-carbonyl)pyrrolidin-2-yl]carbamic acid?
The InChIKey is MDOWMUXPCZGSOR-NZBVYWSLSA-N. The full InChI is InChI=1S/C24H33N3O7/c1-16(34-17(2)28)20(22(30)33-3)27(23(31)32)24(15-18-9-5-4-6-10-18)12-8-14-26(24)21(29)19-11-7-13-25-19/h4-6,9-10,16,19-20,25H,7-8,11-15H2,1-3H3,(H,31,32)/t16-,19?,20+,24?/m1/s1.
What are the key properties of [(2S,3R)-3-acetyloxy-1-methoxy-1-oxobutan-2-yl]-[2-benzyl-1-(pyrrolidine-2-carbonyl)pyrrolidin-2-yl]carbamic acid?
[(2S,3R)-3-acetyloxy-1-methoxy-1-oxobutan-2-yl]-[2-benzyl-1-(pyrrolidine-2-carbonyl)pyrrolidin-2-yl]carbamic acid has a molecular weight of 475.54 g/mol, XLogP of 1.77, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-acetyloxy-1-methoxy-1-oxobutan-2-yl]-[2-benzyl-1-(pyrrolidine-2-carbonyl)pyrrolidin-2-yl]carbamic acid is sourced from PubChem (CID 138597555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).