N-[3-[[(2S)-3-(3-chlorophenyl)-2-sulfanylpropyl]amino]-3-oxopropyl]-N-[[2-fluoro-4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl]butanamide

C32H37ClFN3O6S2 — CID 87165896

IUPACN-[3-[[(2S)-3-(3-chlorophenyl)-2-sulfanylpropyl]amino]-3-oxopropyl]-N-[[2-fluoro-4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl]butanamide
SMILESCCCC(=O)N(CCC(=O)NC[C@@H](S)Cc1cccc(Cl)c1)Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)[C@H](C)O)cc1F
InChIInChI=1S/C32H37ClFN3O6S2/c1-3-7-31(40)37(15-14-30(39)35-19-26(44)17-22-8-6-9-25(33)16-22)20-24-13-12-23(18-28(24)34)27-10-4-5-11-29(27)45(42,43)36-32(41)21(2)38/h4-6,8-13,16,18,21,26,38,44H,3,7,14-15,17,19-20H2,1-2H3,(H,35,39)(H,36,41)/t21-,26-/m0/s1
InChIKeySXMRUBCXNCPBQY-LVXARBLLSA-N
MW678.25 g/mol
LogP4.51
Rot. Bonds15

About N-[3-[[(2S)-3-(3-chlorophenyl)-2-sulfanylpropyl]amino]-3-oxopropyl]-N-[[2-fluoro-4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl]butanamide

N-[3-[[(2S)-3-(3-chlorophenyl)-2-sulfanylpropyl]amino]-3-oxopropyl]-N-[[2-fluoro-4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl]butanamide (PubChem CID 87165896) has the molecular formula C32H37ClFN3O6S2 and a molecular weight of 678.25 g/mol. Its IUPAC name is N-[3-[[(2S)-3-(3-chlorophenyl)-2-sulfanylpropyl]amino]-3-oxopropyl]-N-[[2-fluoro-4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl]butanamide.

Molecular Properties

Compound NameN-[3-[[(2S)-3-(3-chlorophenyl)-2-sulfanylpropyl]amino]-3-oxopropyl]-N-[[2-fluoro-4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl]butanamide
PubChem CID87165896
Molecular FormulaC32H37ClFN3O6S2
Molecular Weight678.25 g/mol
Exact Mass677.18
IUPAC NameN-[3-[[(2S)-3-(3-chlorophenyl)-2-sulfanylpropyl]amino]-3-oxopropyl]-N-[[2-fluoro-4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl]butanamide
SMILESCCCC(=O)N(CCC(=O)NC[C@@H](S)Cc1cccc(Cl)c1)Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)[C@H](C)O)cc1F
InChIInChI=1S/C32H37ClFN3O6S2/c1-3-7-31(40)37(15-14-30(39)35-19-26(44)17-22-8-6-9-25(33)16-22)20-24-13-12-23(18-28(24)34)27-10-4-5-11-29(27)45(42,43)36-32(41)21(2)38/h4-6,8-13,16,18,21,26,38,44H,3,7,14-15,17,19-20H2,1-2H3,(H,35,39)(H,36,41)/t21-,26-/m0/s1
InChIKeySXMRUBCXNCPBQY-LVXARBLLSA-N
XLogP4.51
TPSA132.88 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500678.25
LogP ≤ 54.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 N-[3-[[(2S)-3-(3-chlorophenyl)-2-sulfanylpropyl]amino]-3-oxopropyl]-N-[[2-fluoro-4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl]butanamide?
The IUPAC name of N-[3-[[(2S)-3-(3-chlorophenyl)-2-sulfanylpropyl]amino]-3-oxopropyl]-N-[[2-fluoro-4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl]butanamide (CID 87165896) is N-[3-[[(2S)-3-(3-chlorophenyl)-2-sulfanylpropyl]amino]-3-oxopropyl]-N-[[2-fluoro-4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl]butanamide.
What is the SMILES notation for N-[3-[[(2S)-3-(3-chlorophenyl)-2-sulfanylpropyl]amino]-3-oxopropyl]-N-[[2-fluoro-4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl]butanamide?
The canonical SMILES for N-[3-[[(2S)-3-(3-chlorophenyl)-2-sulfanylpropyl]amino]-3-oxopropyl]-N-[[2-fluoro-4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl]butanamide is CCCC(=O)N(CCC(=O)NC[C@@H](S)Cc1cccc(Cl)c1)Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)[C@H](C)O)cc1F.
What is the InChIKey of N-[3-[[(2S)-3-(3-chlorophenyl)-2-sulfanylpropyl]amino]-3-oxopropyl]-N-[[2-fluoro-4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl]butanamide?
The InChIKey is SXMRUBCXNCPBQY-LVXARBLLSA-N. The full InChI is InChI=1S/C32H37ClFN3O6S2/c1-3-7-31(40)37(15-14-30(39)35-19-26(44)17-22-8-6-9-25(33)16-22)20-24-13-12-23(18-28(24)34)27-10-4-5-11-29(27)45(42,43)36-32(41)21(2)38/h4-6,8-13,16,18,21,26,38,44H,3,7,14-15,17,19-20H2,1-2H3,(H,35,39)(H,36,41)/t21-,26-/m0/s1.
What are the key properties of N-[3-[[(2S)-3-(3-chlorophenyl)-2-sulfanylpropyl]amino]-3-oxopropyl]-N-[[2-fluoro-4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl]butanamide?
N-[3-[[(2S)-3-(3-chlorophenyl)-2-sulfanylpropyl]amino]-3-oxopropyl]-N-[[2-fluoro-4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl]butanamide has a molecular weight of 678.25 g/mol, XLogP of 4.51, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(2S)-3-(3-chlorophenyl)-2-sulfanylpropyl]amino]-3-oxopropyl]-N-[[2-fluoro-4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl]butanamide is sourced from PubChem (CID 87165896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).