N-[3-[benzenesulfonyl(2-methylpropyl)amino]-3-hydroxy-4-phenylbutyl]-4-[[2-(2-methoxyethylamino)acetyl]amino]-3-methylbutanamide

C30H46N4O6S — CID 69263685

IUPACN-[3-[benzenesulfonyl(2-methylpropyl)amino]-3-hydroxy-4-phenylbutyl]-4-[[2-(2-methoxyethylamino)acetyl]amino]-3-methylbutanamide
SMILESCOCCNCC(=O)NCC(C)CC(=O)NCCC(O)(Cc1ccccc1)N(CC(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H46N4O6S/c1-24(2)23-34(41(38,39)27-13-9-6-10-14-27)30(37,20-26-11-7-5-8-12-26)15-16-32-28(35)19-25(3)21-33-29(36)22-31-17-18-40-4/h5-14,24-25,31,37H,15-23H2,1-4H3,(H,32,35)(H,33,36)
InChIKeyBLYCOZHCXLHPMO-UHFFFAOYSA-N
MW590.79 g/mol
LogP2.15
Rot. Bonds19

About N-[3-[benzenesulfonyl(2-methylpropyl)amino]-3-hydroxy-4-phenylbutyl]-4-[[2-(2-methoxyethylamino)acetyl]amino]-3-methylbutanamide

N-[3-[benzenesulfonyl(2-methylpropyl)amino]-3-hydroxy-4-phenylbutyl]-4-[[2-(2-methoxyethylamino)acetyl]amino]-3-methylbutanamide (PubChem CID 69263685) has the molecular formula C30H46N4O6S and a molecular weight of 590.79 g/mol. Its IUPAC name is N-[3-[benzenesulfonyl(2-methylpropyl)amino]-3-hydroxy-4-phenylbutyl]-4-[[2-(2-methoxyethylamino)acetyl]amino]-3-methylbutanamide.

Molecular Properties

Compound NameN-[3-[benzenesulfonyl(2-methylpropyl)amino]-3-hydroxy-4-phenylbutyl]-4-[[2-(2-methoxyethylamino)acetyl]amino]-3-methylbutanamide
PubChem CID69263685
Molecular FormulaC30H46N4O6S
Molecular Weight590.79 g/mol
Exact Mass590.31
IUPAC NameN-[3-[benzenesulfonyl(2-methylpropyl)amino]-3-hydroxy-4-phenylbutyl]-4-[[2-(2-methoxyethylamino)acetyl]amino]-3-methylbutanamide
SMILESCOCCNCC(=O)NCC(C)CC(=O)NCCC(O)(Cc1ccccc1)N(CC(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H46N4O6S/c1-24(2)23-34(41(38,39)27-13-9-6-10-14-27)30(37,20-26-11-7-5-8-12-26)15-16-32-28(35)19-25(3)21-33-29(36)22-31-17-18-40-4/h5-14,24-25,31,37H,15-23H2,1-4H3,(H,32,35)(H,33,36)
InChIKeyBLYCOZHCXLHPMO-UHFFFAOYSA-N
XLogP2.15
TPSA137.07 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.79
LogP ≤ 52.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[benzenesulfonyl(2-methylpropyl)amino]-3-hydroxy-4-phenylbutyl]-4-[[2-(2-methoxyethylamino)acetyl]amino]-3-methylbutanamide?
The IUPAC name of N-[3-[benzenesulfonyl(2-methylpropyl)amino]-3-hydroxy-4-phenylbutyl]-4-[[2-(2-methoxyethylamino)acetyl]amino]-3-methylbutanamide (CID 69263685) is N-[3-[benzenesulfonyl(2-methylpropyl)amino]-3-hydroxy-4-phenylbutyl]-4-[[2-(2-methoxyethylamino)acetyl]amino]-3-methylbutanamide.
What is the SMILES notation for N-[3-[benzenesulfonyl(2-methylpropyl)amino]-3-hydroxy-4-phenylbutyl]-4-[[2-(2-methoxyethylamino)acetyl]amino]-3-methylbutanamide?
The canonical SMILES for N-[3-[benzenesulfonyl(2-methylpropyl)amino]-3-hydroxy-4-phenylbutyl]-4-[[2-(2-methoxyethylamino)acetyl]amino]-3-methylbutanamide is COCCNCC(=O)NCC(C)CC(=O)NCCC(O)(Cc1ccccc1)N(CC(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-[3-[benzenesulfonyl(2-methylpropyl)amino]-3-hydroxy-4-phenylbutyl]-4-[[2-(2-methoxyethylamino)acetyl]amino]-3-methylbutanamide?
The InChIKey is BLYCOZHCXLHPMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46N4O6S/c1-24(2)23-34(41(38,39)27-13-9-6-10-14-27)30(37,20-26-11-7-5-8-12-26)15-16-32-28(35)19-25(3)21-33-29(36)22-31-17-18-40-4/h5-14,24-25,31,37H,15-23H2,1-4H3,(H,32,35)(H,33,36).
What are the key properties of N-[3-[benzenesulfonyl(2-methylpropyl)amino]-3-hydroxy-4-phenylbutyl]-4-[[2-(2-methoxyethylamino)acetyl]amino]-3-methylbutanamide?
N-[3-[benzenesulfonyl(2-methylpropyl)amino]-3-hydroxy-4-phenylbutyl]-4-[[2-(2-methoxyethylamino)acetyl]amino]-3-methylbutanamide has a molecular weight of 590.79 g/mol, XLogP of 2.15, 19 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[benzenesulfonyl(2-methylpropyl)amino]-3-hydroxy-4-phenylbutyl]-4-[[2-(2-methoxyethylamino)acetyl]amino]-3-methylbutanamide is sourced from PubChem (CID 69263685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).