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

C26H28N4O3S — CID 59544694

IUPAC[(3R)-3-pyridin-3-ylpyrrolidin-3-yl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propyl]carbamate
SMILESCC[C@H](NC(=O)O[C@@]1(c2cccnc2)CCNC1)c1ccc(C(=O)Nc2ccccc2S)cc1
InChIInChI=1S/C26H28N4O3S/c1-2-21(30-25(32)33-26(13-15-28-17-26)20-6-5-14-27-16-20)18-9-11-19(12-10-18)24(31)29-22-7-3-4-8-23(22)34/h3-12,14,16,21,28,34H,2,13,15,17H2,1H3,(H,29,31)(H,30,32)/t21-,26-/m0/s1
InChIKeyCRWSXRZYECZAGT-LVXARBLLSA-N
MW476.60 g/mol
LogP4.69
Rot. Bonds7

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

[(3R)-3-pyridin-3-ylpyrrolidin-3-yl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propyl]carbamate (PubChem CID 59544694) has the molecular formula C26H28N4O3S and a molecular weight of 476.60 g/mol. Its IUPAC name is [(3R)-3-pyridin-3-ylpyrrolidin-3-yl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propyl]carbamate.

Molecular Properties

Compound Name[(3R)-3-pyridin-3-ylpyrrolidin-3-yl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propyl]carbamate
PubChem CID59544694
Molecular FormulaC26H28N4O3S
Molecular Weight476.60 g/mol
Exact Mass476.19
IUPAC Name[(3R)-3-pyridin-3-ylpyrrolidin-3-yl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propyl]carbamate
SMILESCC[C@H](NC(=O)O[C@@]1(c2cccnc2)CCNC1)c1ccc(C(=O)Nc2ccccc2S)cc1
InChIInChI=1S/C26H28N4O3S/c1-2-21(30-25(32)33-26(13-15-28-17-26)20-6-5-14-27-16-20)18-9-11-19(12-10-18)24(31)29-22-7-3-4-8-23(22)34/h3-12,14,16,21,28,34H,2,13,15,17H2,1H3,(H,29,31)(H,30,32)/t21-,26-/m0/s1
InChIKeyCRWSXRZYECZAGT-LVXARBLLSA-N
XLogP4.69
TPSA92.35 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 54.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-pyridin-3-ylpyrrolidin-3-yl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propyl]carbamate?
The IUPAC name of [(3R)-3-pyridin-3-ylpyrrolidin-3-yl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propyl]carbamate (CID 59544694) is [(3R)-3-pyridin-3-ylpyrrolidin-3-yl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propyl]carbamate.
What is the SMILES notation for [(3R)-3-pyridin-3-ylpyrrolidin-3-yl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propyl]carbamate?
The canonical SMILES for [(3R)-3-pyridin-3-ylpyrrolidin-3-yl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propyl]carbamate is CC[C@H](NC(=O)O[C@@]1(c2cccnc2)CCNC1)c1ccc(C(=O)Nc2ccccc2S)cc1.
What is the InChIKey of [(3R)-3-pyridin-3-ylpyrrolidin-3-yl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propyl]carbamate?
The InChIKey is CRWSXRZYECZAGT-LVXARBLLSA-N. The full InChI is InChI=1S/C26H28N4O3S/c1-2-21(30-25(32)33-26(13-15-28-17-26)20-6-5-14-27-16-20)18-9-11-19(12-10-18)24(31)29-22-7-3-4-8-23(22)34/h3-12,14,16,21,28,34H,2,13,15,17H2,1H3,(H,29,31)(H,30,32)/t21-,26-/m0/s1.
What are the key properties of [(3R)-3-pyridin-3-ylpyrrolidin-3-yl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propyl]carbamate?
[(3R)-3-pyridin-3-ylpyrrolidin-3-yl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propyl]carbamate has a molecular weight of 476.60 g/mol, XLogP of 4.69, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-pyridin-3-ylpyrrolidin-3-yl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propyl]carbamate is sourced from PubChem (CID 59544694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).