pyridin-3-ylmethyl N-[(2S)-4-methyl-1-oxo-1-[[(3S)-2-oxo-5-phenyl-1-(3-phenylpropylsulfanyl)pentan-3-yl]amino]pentan-2-yl]carbamate

C33H41N3O4S — CID 11050104

IUPACpyridin-3-ylmethyl N-[(2S)-4-methyl-1-oxo-1-[[(3S)-2-oxo-5-phenyl-1-(3-phenylpropylsulfanyl)pentan-3-yl]amino]pentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1cccnc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)CSCCCc1ccccc1
InChIInChI=1S/C33H41N3O4S/c1-25(2)21-30(36-33(39)40-23-28-15-9-19-34-22-28)32(38)35-29(18-17-27-13-7-4-8-14-27)31(37)24-41-20-10-16-26-11-5-3-6-12-26/h3-9,11-15,19,22,25,29-30H,10,16-18,20-21,23-24H2,1-2H3,(H,35,38)(H,36,39)/t29-,30-/m0/s1
InChIKeyZFHURWWCUFDMNR-KYJUHHDHSA-N
MW575.78 g/mol
LogP5.78
Rot. Bonds17

About pyridin-3-ylmethyl N-[(2S)-4-methyl-1-oxo-1-[[(3S)-2-oxo-5-phenyl-1-(3-phenylpropylsulfanyl)pentan-3-yl]amino]pentan-2-yl]carbamate

pyridin-3-ylmethyl N-[(2S)-4-methyl-1-oxo-1-[[(3S)-2-oxo-5-phenyl-1-(3-phenylpropylsulfanyl)pentan-3-yl]amino]pentan-2-yl]carbamate (PubChem CID 11050104) has the molecular formula C33H41N3O4S and a molecular weight of 575.78 g/mol. Its IUPAC name is pyridin-3-ylmethyl N-[(2S)-4-methyl-1-oxo-1-[[(3S)-2-oxo-5-phenyl-1-(3-phenylpropylsulfanyl)pentan-3-yl]amino]pentan-2-yl]carbamate.

Molecular Properties

Compound Namepyridin-3-ylmethyl N-[(2S)-4-methyl-1-oxo-1-[[(3S)-2-oxo-5-phenyl-1-(3-phenylpropylsulfanyl)pentan-3-yl]amino]pentan-2-yl]carbamate
PubChem CID11050104
Molecular FormulaC33H41N3O4S
Molecular Weight575.78 g/mol
Exact Mass575.28
IUPAC Namepyridin-3-ylmethyl N-[(2S)-4-methyl-1-oxo-1-[[(3S)-2-oxo-5-phenyl-1-(3-phenylpropylsulfanyl)pentan-3-yl]amino]pentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1cccnc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)CSCCCc1ccccc1
InChIInChI=1S/C33H41N3O4S/c1-25(2)21-30(36-33(39)40-23-28-15-9-19-34-22-28)32(38)35-29(18-17-27-13-7-4-8-14-27)31(37)24-41-20-10-16-26-11-5-3-6-12-26/h3-9,11-15,19,22,25,29-30H,10,16-18,20-21,23-24H2,1-2H3,(H,35,38)(H,36,39)/t29-,30-/m0/s1
InChIKeyZFHURWWCUFDMNR-KYJUHHDHSA-N
XLogP5.78
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.78
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl N-[(2S)-4-methyl-1-oxo-1-[[(3S)-2-oxo-5-phenyl-1-(3-phenylpropylsulfanyl)pentan-3-yl]amino]pentan-2-yl]carbamate?
The IUPAC name of pyridin-3-ylmethyl N-[(2S)-4-methyl-1-oxo-1-[[(3S)-2-oxo-5-phenyl-1-(3-phenylpropylsulfanyl)pentan-3-yl]amino]pentan-2-yl]carbamate (CID 11050104) is pyridin-3-ylmethyl N-[(2S)-4-methyl-1-oxo-1-[[(3S)-2-oxo-5-phenyl-1-(3-phenylpropylsulfanyl)pentan-3-yl]amino]pentan-2-yl]carbamate.
What is the SMILES notation for pyridin-3-ylmethyl N-[(2S)-4-methyl-1-oxo-1-[[(3S)-2-oxo-5-phenyl-1-(3-phenylpropylsulfanyl)pentan-3-yl]amino]pentan-2-yl]carbamate?
The canonical SMILES for pyridin-3-ylmethyl N-[(2S)-4-methyl-1-oxo-1-[[(3S)-2-oxo-5-phenyl-1-(3-phenylpropylsulfanyl)pentan-3-yl]amino]pentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OCc1cccnc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)CSCCCc1ccccc1.
What is the InChIKey of pyridin-3-ylmethyl N-[(2S)-4-methyl-1-oxo-1-[[(3S)-2-oxo-5-phenyl-1-(3-phenylpropylsulfanyl)pentan-3-yl]amino]pentan-2-yl]carbamate?
The InChIKey is ZFHURWWCUFDMNR-KYJUHHDHSA-N. The full InChI is InChI=1S/C33H41N3O4S/c1-25(2)21-30(36-33(39)40-23-28-15-9-19-34-22-28)32(38)35-29(18-17-27-13-7-4-8-14-27)31(37)24-41-20-10-16-26-11-5-3-6-12-26/h3-9,11-15,19,22,25,29-30H,10,16-18,20-21,23-24H2,1-2H3,(H,35,38)(H,36,39)/t29-,30-/m0/s1.
What are the key properties of pyridin-3-ylmethyl N-[(2S)-4-methyl-1-oxo-1-[[(3S)-2-oxo-5-phenyl-1-(3-phenylpropylsulfanyl)pentan-3-yl]amino]pentan-2-yl]carbamate?
pyridin-3-ylmethyl N-[(2S)-4-methyl-1-oxo-1-[[(3S)-2-oxo-5-phenyl-1-(3-phenylpropylsulfanyl)pentan-3-yl]amino]pentan-2-yl]carbamate has a molecular weight of 575.78 g/mol, XLogP of 5.78, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl N-[(2S)-4-methyl-1-oxo-1-[[(3S)-2-oxo-5-phenyl-1-(3-phenylpropylsulfanyl)pentan-3-yl]amino]pentan-2-yl]carbamate is sourced from PubChem (CID 11050104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).