pyridin-3-ylmethyl N-[(3S)-3-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]pyrrolidin-3-yl]carbamate

C24H24N4O3S — CID 59544696

IUPACpyridin-3-ylmethyl N-[(3S)-3-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]pyrrolidin-3-yl]carbamate
SMILESO=C(N[C@]1(c2ccc(C(=O)Nc3ccccc3S)cc2)CCNC1)OCc1cccnc1
InChIInChI=1S/C24H24N4O3S/c29-22(27-20-5-1-2-6-21(20)32)18-7-9-19(10-8-18)24(11-13-26-16-24)28-23(30)31-15-17-4-3-12-25-14-17/h1-10,12,14,26,32H,11,13,15-16H2,(H,27,29)(H,28,30)/t24-/m1/s1
InChIKeyYUYPYQLPSHYMJF-XMMPIXPASA-N
MW448.55 g/mol
LogP3.74
Rot. Bonds6

About pyridin-3-ylmethyl N-[(3S)-3-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]pyrrolidin-3-yl]carbamate

pyridin-3-ylmethyl N-[(3S)-3-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]pyrrolidin-3-yl]carbamate (PubChem CID 59544696) has the molecular formula C24H24N4O3S and a molecular weight of 448.55 g/mol. Its IUPAC name is pyridin-3-ylmethyl N-[(3S)-3-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Namepyridin-3-ylmethyl N-[(3S)-3-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]pyrrolidin-3-yl]carbamate
PubChem CID59544696
Molecular FormulaC24H24N4O3S
Molecular Weight448.55 g/mol
Exact Mass448.16
IUPAC Namepyridin-3-ylmethyl N-[(3S)-3-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]pyrrolidin-3-yl]carbamate
SMILESO=C(N[C@]1(c2ccc(C(=O)Nc3ccccc3S)cc2)CCNC1)OCc1cccnc1
InChIInChI=1S/C24H24N4O3S/c29-22(27-20-5-1-2-6-21(20)32)18-7-9-19(10-8-18)24(11-13-26-16-24)28-23(30)31-15-17-4-3-12-25-14-17/h1-10,12,14,26,32H,11,13,15-16H2,(H,27,29)(H,28,30)/t24-/m1/s1
InChIKeyYUYPYQLPSHYMJF-XMMPIXPASA-N
XLogP3.74
TPSA92.35 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 53.74
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 pyridin-3-ylmethyl N-[(3S)-3-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of pyridin-3-ylmethyl N-[(3S)-3-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]pyrrolidin-3-yl]carbamate (CID 59544696) is pyridin-3-ylmethyl N-[(3S)-3-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for pyridin-3-ylmethyl N-[(3S)-3-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for pyridin-3-ylmethyl N-[(3S)-3-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]pyrrolidin-3-yl]carbamate is O=C(N[C@]1(c2ccc(C(=O)Nc3ccccc3S)cc2)CCNC1)OCc1cccnc1.
What is the InChIKey of pyridin-3-ylmethyl N-[(3S)-3-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]pyrrolidin-3-yl]carbamate?
The InChIKey is YUYPYQLPSHYMJF-XMMPIXPASA-N. The full InChI is InChI=1S/C24H24N4O3S/c29-22(27-20-5-1-2-6-21(20)32)18-7-9-19(10-8-18)24(11-13-26-16-24)28-23(30)31-15-17-4-3-12-25-14-17/h1-10,12,14,26,32H,11,13,15-16H2,(H,27,29)(H,28,30)/t24-/m1/s1.
What are the key properties of pyridin-3-ylmethyl N-[(3S)-3-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]pyrrolidin-3-yl]carbamate?
pyridin-3-ylmethyl N-[(3S)-3-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]pyrrolidin-3-yl]carbamate has a molecular weight of 448.55 g/mol, XLogP of 3.74, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl N-[(3S)-3-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 59544696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).