3-[2-hydroxy-3-[(3S)-3-(hydroxymethyl)pyrrolidine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione

C25H27N3O5 — CID 10161021

IUPAC3-[2-hydroxy-3-[(3S)-3-(hydroxymethyl)pyrrolidine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione
SMILESCC[C@@H](Nc1c(Nc2cccc(C(=O)N3CC[C@H](CO)C3)c2O)c(=O)c1=O)c1ccccc1
InChIInChI=1S/C25H27N3O5/c1-2-18(16-7-4-3-5-8-16)26-20-21(24(32)23(20)31)27-19-10-6-9-17(22(19)30)25(33)28-12-11-15(13-28)14-29/h3-10,15,18,26-27,29-30H,2,11-14H2,1H3/t15-,18+/m0/s1
InChIKeyDFSBTODHIYEXSA-MAUKXSAKSA-N
MW449.51 g/mol
LogP2.75
Rot. Bonds8

About 3-[2-hydroxy-3-[(3S)-3-(hydroxymethyl)pyrrolidine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione

3-[2-hydroxy-3-[(3S)-3-(hydroxymethyl)pyrrolidine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 10161021) has the molecular formula C25H27N3O5 and a molecular weight of 449.51 g/mol. Its IUPAC name is 3-[2-hydroxy-3-[(3S)-3-(hydroxymethyl)pyrrolidine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[2-hydroxy-3-[(3S)-3-(hydroxymethyl)pyrrolidine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione
PubChem CID10161021
Molecular FormulaC25H27N3O5
Molecular Weight449.51 g/mol
Exact Mass449.20
IUPAC Name3-[2-hydroxy-3-[(3S)-3-(hydroxymethyl)pyrrolidine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione
SMILESCC[C@@H](Nc1c(Nc2cccc(C(=O)N3CC[C@H](CO)C3)c2O)c(=O)c1=O)c1ccccc1
InChIInChI=1S/C25H27N3O5/c1-2-18(16-7-4-3-5-8-16)26-20-21(24(32)23(20)31)27-19-10-6-9-17(22(19)30)25(33)28-12-11-15(13-28)14-29/h3-10,15,18,26-27,29-30H,2,11-14H2,1H3/t15-,18+/m0/s1
InChIKeyDFSBTODHIYEXSA-MAUKXSAKSA-N
XLogP2.75
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 52.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-3-[(3S)-3-(hydroxymethyl)pyrrolidine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[2-hydroxy-3-[(3S)-3-(hydroxymethyl)pyrrolidine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione (CID 10161021) is 3-[2-hydroxy-3-[(3S)-3-(hydroxymethyl)pyrrolidine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[2-hydroxy-3-[(3S)-3-(hydroxymethyl)pyrrolidine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[2-hydroxy-3-[(3S)-3-(hydroxymethyl)pyrrolidine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione is CC[C@@H](Nc1c(Nc2cccc(C(=O)N3CC[C@H](CO)C3)c2O)c(=O)c1=O)c1ccccc1.
What is the InChIKey of 3-[2-hydroxy-3-[(3S)-3-(hydroxymethyl)pyrrolidine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione?
The InChIKey is DFSBTODHIYEXSA-MAUKXSAKSA-N. The full InChI is InChI=1S/C25H27N3O5/c1-2-18(16-7-4-3-5-8-16)26-20-21(24(32)23(20)31)27-19-10-6-9-17(22(19)30)25(33)28-12-11-15(13-28)14-29/h3-10,15,18,26-27,29-30H,2,11-14H2,1H3/t15-,18+/m0/s1.
What are the key properties of 3-[2-hydroxy-3-[(3S)-3-(hydroxymethyl)pyrrolidine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione?
3-[2-hydroxy-3-[(3S)-3-(hydroxymethyl)pyrrolidine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 449.51 g/mol, XLogP of 2.75, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxy-3-[(3S)-3-(hydroxymethyl)pyrrolidine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 10161021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).