N-[(2S,3S,4S)-3,4-dihydroxy-4-[(2S)-1-(2-phenoxyacetyl)pyrrolidin-2-yl]-1-phenylbutan-2-yl]-2-phenoxyacetamide

C30H34N2O6 — CID 57413723

IUPACN-[(2S,3S,4S)-3,4-dihydroxy-4-[(2S)-1-(2-phenoxyacetyl)pyrrolidin-2-yl]-1-phenylbutan-2-yl]-2-phenoxyacetamide
SMILESO=C(COc1ccccc1)N[C@@H](Cc1ccccc1)[C@H](O)[C@@H](O)[C@@H]1CCCN1C(=O)COc1ccccc1
InChIInChI=1S/C30H34N2O6/c33-27(20-37-23-13-6-2-7-14-23)31-25(19-22-11-4-1-5-12-22)29(35)30(36)26-17-10-18-32(26)28(34)21-38-24-15-8-3-9-16-24/h1-9,11-16,25-26,29-30,35-36H,10,17-21H2,(H,31,33)/t25-,26-,29-,30-/m0/s1
InChIKeyKTQRWGOLLSKGKX-ATACATFBSA-N
MW518.61 g/mol
LogP2.58
Rot. Bonds12

About N-[(2S,3S,4S)-3,4-dihydroxy-4-[(2S)-1-(2-phenoxyacetyl)pyrrolidin-2-yl]-1-phenylbutan-2-yl]-2-phenoxyacetamide

N-[(2S,3S,4S)-3,4-dihydroxy-4-[(2S)-1-(2-phenoxyacetyl)pyrrolidin-2-yl]-1-phenylbutan-2-yl]-2-phenoxyacetamide (PubChem CID 57413723) has the molecular formula C30H34N2O6 and a molecular weight of 518.61 g/mol. Its IUPAC name is N-[(2S,3S,4S)-3,4-dihydroxy-4-[(2S)-1-(2-phenoxyacetyl)pyrrolidin-2-yl]-1-phenylbutan-2-yl]-2-phenoxyacetamide.

Molecular Properties

Compound NameN-[(2S,3S,4S)-3,4-dihydroxy-4-[(2S)-1-(2-phenoxyacetyl)pyrrolidin-2-yl]-1-phenylbutan-2-yl]-2-phenoxyacetamide
PubChem CID57413723
Molecular FormulaC30H34N2O6
Molecular Weight518.61 g/mol
Exact Mass518.24
IUPAC NameN-[(2S,3S,4S)-3,4-dihydroxy-4-[(2S)-1-(2-phenoxyacetyl)pyrrolidin-2-yl]-1-phenylbutan-2-yl]-2-phenoxyacetamide
SMILESO=C(COc1ccccc1)N[C@@H](Cc1ccccc1)[C@H](O)[C@@H](O)[C@@H]1CCCN1C(=O)COc1ccccc1
InChIInChI=1S/C30H34N2O6/c33-27(20-37-23-13-6-2-7-14-23)31-25(19-22-11-4-1-5-12-22)29(35)30(36)26-17-10-18-32(26)28(34)21-38-24-15-8-3-9-16-24/h1-9,11-16,25-26,29-30,35-36H,10,17-21H2,(H,31,33)/t25-,26-,29-,30-/m0/s1
InChIKeyKTQRWGOLLSKGKX-ATACATFBSA-N
XLogP2.58
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.61
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,4S)-3,4-dihydroxy-4-[(2S)-1-(2-phenoxyacetyl)pyrrolidin-2-yl]-1-phenylbutan-2-yl]-2-phenoxyacetamide?
The IUPAC name of N-[(2S,3S,4S)-3,4-dihydroxy-4-[(2S)-1-(2-phenoxyacetyl)pyrrolidin-2-yl]-1-phenylbutan-2-yl]-2-phenoxyacetamide (CID 57413723) is N-[(2S,3S,4S)-3,4-dihydroxy-4-[(2S)-1-(2-phenoxyacetyl)pyrrolidin-2-yl]-1-phenylbutan-2-yl]-2-phenoxyacetamide.
What is the SMILES notation for N-[(2S,3S,4S)-3,4-dihydroxy-4-[(2S)-1-(2-phenoxyacetyl)pyrrolidin-2-yl]-1-phenylbutan-2-yl]-2-phenoxyacetamide?
The canonical SMILES for N-[(2S,3S,4S)-3,4-dihydroxy-4-[(2S)-1-(2-phenoxyacetyl)pyrrolidin-2-yl]-1-phenylbutan-2-yl]-2-phenoxyacetamide is O=C(COc1ccccc1)N[C@@H](Cc1ccccc1)[C@H](O)[C@@H](O)[C@@H]1CCCN1C(=O)COc1ccccc1.
What is the InChIKey of N-[(2S,3S,4S)-3,4-dihydroxy-4-[(2S)-1-(2-phenoxyacetyl)pyrrolidin-2-yl]-1-phenylbutan-2-yl]-2-phenoxyacetamide?
The InChIKey is KTQRWGOLLSKGKX-ATACATFBSA-N. The full InChI is InChI=1S/C30H34N2O6/c33-27(20-37-23-13-6-2-7-14-23)31-25(19-22-11-4-1-5-12-22)29(35)30(36)26-17-10-18-32(26)28(34)21-38-24-15-8-3-9-16-24/h1-9,11-16,25-26,29-30,35-36H,10,17-21H2,(H,31,33)/t25-,26-,29-,30-/m0/s1.
What are the key properties of N-[(2S,3S,4S)-3,4-dihydroxy-4-[(2S)-1-(2-phenoxyacetyl)pyrrolidin-2-yl]-1-phenylbutan-2-yl]-2-phenoxyacetamide?
N-[(2S,3S,4S)-3,4-dihydroxy-4-[(2S)-1-(2-phenoxyacetyl)pyrrolidin-2-yl]-1-phenylbutan-2-yl]-2-phenoxyacetamide has a molecular weight of 518.61 g/mol, XLogP of 2.58, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,4S)-3,4-dihydroxy-4-[(2S)-1-(2-phenoxyacetyl)pyrrolidin-2-yl]-1-phenylbutan-2-yl]-2-phenoxyacetamide is sourced from PubChem (CID 57413723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).