N'-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-[4-(methanesulfonamido)phenyl]-N'-methylpropanediamide

C23H30N4O5S — CID 21074158

IUPACN'-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-[4-(methanesulfonamido)phenyl]-N'-methylpropanediamide
SMILESCN(C(=O)CC(=O)Nc1ccc(NS(C)(=O)=O)cc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIInChI=1S/C23H30N4O5S/c1-26(21(17-6-4-3-5-7-17)16-27-13-12-20(28)15-27)23(30)14-22(29)24-18-8-10-19(11-9-18)25-33(2,31)32/h3-11,20-21,25,28H,12-16H2,1-2H3,(H,24,29)/t20-,21+/m0/s1
InChIKeyVBBPAGAXRSVWOW-LEWJYISDSA-N
MW474.58 g/mol
LogP1.65
Rot. Bonds9

About N'-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-[4-(methanesulfonamido)phenyl]-N'-methylpropanediamide

N'-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-[4-(methanesulfonamido)phenyl]-N'-methylpropanediamide (PubChem CID 21074158) has the molecular formula C23H30N4O5S and a molecular weight of 474.58 g/mol. Its IUPAC name is N'-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-[4-(methanesulfonamido)phenyl]-N'-methylpropanediamide.

Molecular Properties

Compound NameN'-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-[4-(methanesulfonamido)phenyl]-N'-methylpropanediamide
PubChem CID21074158
Molecular FormulaC23H30N4O5S
Molecular Weight474.58 g/mol
Exact Mass474.19
IUPAC NameN'-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-[4-(methanesulfonamido)phenyl]-N'-methylpropanediamide
SMILESCN(C(=O)CC(=O)Nc1ccc(NS(C)(=O)=O)cc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIInChI=1S/C23H30N4O5S/c1-26(21(17-6-4-3-5-7-17)16-27-13-12-20(28)15-27)23(30)14-22(29)24-18-8-10-19(11-9-18)25-33(2,31)32/h3-11,20-21,25,28H,12-16H2,1-2H3,(H,24,29)/t20-,21+/m0/s1
InChIKeyVBBPAGAXRSVWOW-LEWJYISDSA-N
XLogP1.65
TPSA119.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-[4-(methanesulfonamido)phenyl]-N'-methylpropanediamide?
The IUPAC name of N'-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-[4-(methanesulfonamido)phenyl]-N'-methylpropanediamide (CID 21074158) is N'-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-[4-(methanesulfonamido)phenyl]-N'-methylpropanediamide.
What is the SMILES notation for N'-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-[4-(methanesulfonamido)phenyl]-N'-methylpropanediamide?
The canonical SMILES for N'-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-[4-(methanesulfonamido)phenyl]-N'-methylpropanediamide is CN(C(=O)CC(=O)Nc1ccc(NS(C)(=O)=O)cc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1.
What is the InChIKey of N'-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-[4-(methanesulfonamido)phenyl]-N'-methylpropanediamide?
The InChIKey is VBBPAGAXRSVWOW-LEWJYISDSA-N. The full InChI is InChI=1S/C23H30N4O5S/c1-26(21(17-6-4-3-5-7-17)16-27-13-12-20(28)15-27)23(30)14-22(29)24-18-8-10-19(11-9-18)25-33(2,31)32/h3-11,20-21,25,28H,12-16H2,1-2H3,(H,24,29)/t20-,21+/m0/s1.
What are the key properties of N'-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-[4-(methanesulfonamido)phenyl]-N'-methylpropanediamide?
N'-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-[4-(methanesulfonamido)phenyl]-N'-methylpropanediamide has a molecular weight of 474.58 g/mol, XLogP of 1.65, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-[4-(methanesulfonamido)phenyl]-N'-methylpropanediamide is sourced from PubChem (CID 21074158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).