[(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]propyl] N-[(3R)-3-pyridin-3-ylpyrrolidin-3-yl]carbamate

C26H28N4O4 — CID 59544810

IUPAC[(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]propyl] N-[(3R)-3-pyridin-3-ylpyrrolidin-3-yl]carbamate
SMILESCC[C@H](OC(=O)N[C@@]1(c2cccnc2)CCNC1)c1ccc(C(=O)Nc2ccccc2O)cc1
InChIInChI=1S/C26H28N4O4/c1-2-23(34-25(33)30-26(13-15-28-17-26)20-6-5-14-27-16-20)18-9-11-19(12-10-18)24(32)29-21-7-3-4-8-22(21)31/h3-12,14,16,23,28,31H,2,13,15,17H2,1H3,(H,29,32)(H,30,33)/t23-,26-/m0/s1
InChIKeyCIJJKPYVAWFUML-OZXSUGGESA-N
MW460.53 g/mol
LogP4.11
Rot. Bonds7

About [(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]propyl] N-[(3R)-3-pyridin-3-ylpyrrolidin-3-yl]carbamate

[(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]propyl] N-[(3R)-3-pyridin-3-ylpyrrolidin-3-yl]carbamate (PubChem CID 59544810) has the molecular formula C26H28N4O4 and a molecular weight of 460.53 g/mol. Its IUPAC name is [(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]propyl] N-[(3R)-3-pyridin-3-ylpyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Name[(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]propyl] N-[(3R)-3-pyridin-3-ylpyrrolidin-3-yl]carbamate
PubChem CID59544810
Molecular FormulaC26H28N4O4
Molecular Weight460.53 g/mol
Exact Mass460.21
IUPAC Name[(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]propyl] N-[(3R)-3-pyridin-3-ylpyrrolidin-3-yl]carbamate
SMILESCC[C@H](OC(=O)N[C@@]1(c2cccnc2)CCNC1)c1ccc(C(=O)Nc2ccccc2O)cc1
InChIInChI=1S/C26H28N4O4/c1-2-23(34-25(33)30-26(13-15-28-17-26)20-6-5-14-27-16-20)18-9-11-19(12-10-18)24(32)29-21-7-3-4-8-22(21)31/h3-12,14,16,23,28,31H,2,13,15,17H2,1H3,(H,29,32)(H,30,33)/t23-,26-/m0/s1
InChIKeyCIJJKPYVAWFUML-OZXSUGGESA-N
XLogP4.11
TPSA112.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 54.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]propyl] N-[(3R)-3-pyridin-3-ylpyrrolidin-3-yl]carbamate?
The IUPAC name of [(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]propyl] N-[(3R)-3-pyridin-3-ylpyrrolidin-3-yl]carbamate (CID 59544810) is [(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]propyl] N-[(3R)-3-pyridin-3-ylpyrrolidin-3-yl]carbamate.
What is the SMILES notation for [(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]propyl] N-[(3R)-3-pyridin-3-ylpyrrolidin-3-yl]carbamate?
The canonical SMILES for [(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]propyl] N-[(3R)-3-pyridin-3-ylpyrrolidin-3-yl]carbamate is CC[C@H](OC(=O)N[C@@]1(c2cccnc2)CCNC1)c1ccc(C(=O)Nc2ccccc2O)cc1.
What is the InChIKey of [(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]propyl] N-[(3R)-3-pyridin-3-ylpyrrolidin-3-yl]carbamate?
The InChIKey is CIJJKPYVAWFUML-OZXSUGGESA-N. The full InChI is InChI=1S/C26H28N4O4/c1-2-23(34-25(33)30-26(13-15-28-17-26)20-6-5-14-27-16-20)18-9-11-19(12-10-18)24(32)29-21-7-3-4-8-22(21)31/h3-12,14,16,23,28,31H,2,13,15,17H2,1H3,(H,29,32)(H,30,33)/t23-,26-/m0/s1.
What are the key properties of [(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]propyl] N-[(3R)-3-pyridin-3-ylpyrrolidin-3-yl]carbamate?
[(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]propyl] N-[(3R)-3-pyridin-3-ylpyrrolidin-3-yl]carbamate has a molecular weight of 460.53 g/mol, XLogP of 4.11, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]propyl] N-[(3R)-3-pyridin-3-ylpyrrolidin-3-yl]carbamate is sourced from PubChem (CID 59544810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).