3-(4-chlorophenyl)-N-[2-[(3S)-3-(cyclopropylsulfonylamino)-4-[[(2R)-2-hydroxypropyl]amino]butyl]-3-fluorophenyl]-3-(oxan-4-yl)propanamide

C30H41ClFN3O5S — CID 154927640

IUPAC3-(4-chlorophenyl)-N-[2-[(3S)-3-(cyclopropylsulfonylamino)-4-[[(2R)-2-hydroxypropyl]amino]butyl]-3-fluorophenyl]-3-(oxan-4-yl)propanamide
SMILESC[C@@H](O)CNC[C@H](CCc1c(F)cccc1NC(=O)CC(c1ccc(Cl)cc1)C1CCOCC1)NS(=O)(=O)C1CC1
InChIInChI=1S/C30H41ClFN3O5S/c1-20(36)18-33-19-24(35-41(38,39)25-10-11-25)9-12-26-28(32)3-2-4-29(26)34-30(37)17-27(22-13-15-40-16-14-22)21-5-7-23(31)8-6-21/h2-8,20,22,24-25,27,33,35-36H,9-19H2,1H3,(H,34,37)/t20-,24+,27?/m1/s1
InChIKeyQSQMDEXRXUVAKR-GLVHUDOTSA-N
MW610.19 g/mol
LogP4.37
Rot. Bonds15

About 3-(4-chlorophenyl)-N-[2-[(3S)-3-(cyclopropylsulfonylamino)-4-[[(2R)-2-hydroxypropyl]amino]butyl]-3-fluorophenyl]-3-(oxan-4-yl)propanamide

3-(4-chlorophenyl)-N-[2-[(3S)-3-(cyclopropylsulfonylamino)-4-[[(2R)-2-hydroxypropyl]amino]butyl]-3-fluorophenyl]-3-(oxan-4-yl)propanamide (PubChem CID 154927640) has the molecular formula C30H41ClFN3O5S and a molecular weight of 610.19 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-[2-[(3S)-3-(cyclopropylsulfonylamino)-4-[[(2R)-2-hydroxypropyl]amino]butyl]-3-fluorophenyl]-3-(oxan-4-yl)propanamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-[2-[(3S)-3-(cyclopropylsulfonylamino)-4-[[(2R)-2-hydroxypropyl]amino]butyl]-3-fluorophenyl]-3-(oxan-4-yl)propanamide
PubChem CID154927640
Molecular FormulaC30H41ClFN3O5S
Molecular Weight610.19 g/mol
Exact Mass609.24
IUPAC Name3-(4-chlorophenyl)-N-[2-[(3S)-3-(cyclopropylsulfonylamino)-4-[[(2R)-2-hydroxypropyl]amino]butyl]-3-fluorophenyl]-3-(oxan-4-yl)propanamide
SMILESC[C@@H](O)CNC[C@H](CCc1c(F)cccc1NC(=O)CC(c1ccc(Cl)cc1)C1CCOCC1)NS(=O)(=O)C1CC1
InChIInChI=1S/C30H41ClFN3O5S/c1-20(36)18-33-19-24(35-41(38,39)25-10-11-25)9-12-26-28(32)3-2-4-29(26)34-30(37)17-27(22-13-15-40-16-14-22)21-5-7-23(31)8-6-21/h2-8,20,22,24-25,27,33,35-36H,9-19H2,1H3,(H,34,37)/t20-,24+,27?/m1/s1
InChIKeyQSQMDEXRXUVAKR-GLVHUDOTSA-N
XLogP4.37
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.19
LogP ≤ 54.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-[2-[(3S)-3-(cyclopropylsulfonylamino)-4-[[(2R)-2-hydroxypropyl]amino]butyl]-3-fluorophenyl]-3-(oxan-4-yl)propanamide?
The IUPAC name of 3-(4-chlorophenyl)-N-[2-[(3S)-3-(cyclopropylsulfonylamino)-4-[[(2R)-2-hydroxypropyl]amino]butyl]-3-fluorophenyl]-3-(oxan-4-yl)propanamide (CID 154927640) is 3-(4-chlorophenyl)-N-[2-[(3S)-3-(cyclopropylsulfonylamino)-4-[[(2R)-2-hydroxypropyl]amino]butyl]-3-fluorophenyl]-3-(oxan-4-yl)propanamide.
What is the SMILES notation for 3-(4-chlorophenyl)-N-[2-[(3S)-3-(cyclopropylsulfonylamino)-4-[[(2R)-2-hydroxypropyl]amino]butyl]-3-fluorophenyl]-3-(oxan-4-yl)propanamide?
The canonical SMILES for 3-(4-chlorophenyl)-N-[2-[(3S)-3-(cyclopropylsulfonylamino)-4-[[(2R)-2-hydroxypropyl]amino]butyl]-3-fluorophenyl]-3-(oxan-4-yl)propanamide is C[C@@H](O)CNC[C@H](CCc1c(F)cccc1NC(=O)CC(c1ccc(Cl)cc1)C1CCOCC1)NS(=O)(=O)C1CC1.
What is the InChIKey of 3-(4-chlorophenyl)-N-[2-[(3S)-3-(cyclopropylsulfonylamino)-4-[[(2R)-2-hydroxypropyl]amino]butyl]-3-fluorophenyl]-3-(oxan-4-yl)propanamide?
The InChIKey is QSQMDEXRXUVAKR-GLVHUDOTSA-N. The full InChI is InChI=1S/C30H41ClFN3O5S/c1-20(36)18-33-19-24(35-41(38,39)25-10-11-25)9-12-26-28(32)3-2-4-29(26)34-30(37)17-27(22-13-15-40-16-14-22)21-5-7-23(31)8-6-21/h2-8,20,22,24-25,27,33,35-36H,9-19H2,1H3,(H,34,37)/t20-,24+,27?/m1/s1.
What are the key properties of 3-(4-chlorophenyl)-N-[2-[(3S)-3-(cyclopropylsulfonylamino)-4-[[(2R)-2-hydroxypropyl]amino]butyl]-3-fluorophenyl]-3-(oxan-4-yl)propanamide?
3-(4-chlorophenyl)-N-[2-[(3S)-3-(cyclopropylsulfonylamino)-4-[[(2R)-2-hydroxypropyl]amino]butyl]-3-fluorophenyl]-3-(oxan-4-yl)propanamide has a molecular weight of 610.19 g/mol, XLogP of 4.37, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N-[2-[(3S)-3-(cyclopropylsulfonylamino)-4-[[(2R)-2-hydroxypropyl]amino]butyl]-3-fluorophenyl]-3-(oxan-4-yl)propanamide is sourced from PubChem (CID 154927640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).