benzyl-[4-[[3-hydroxy-3-[3-methylbutyl(methylsulfonyl)amino]-4-phenylbutyl]amino]-2,2-dimethyl-4-oxobutyl]carbamic acid

C30H45N3O6S — CID 67460132

IUPACbenzyl-[4-[[3-hydroxy-3-[3-methylbutyl(methylsulfonyl)amino]-4-phenylbutyl]amino]-2,2-dimethyl-4-oxobutyl]carbamic acid
SMILESCC(C)CCN(C(O)(CCNC(=O)CC(C)(C)CN(Cc1ccccc1)C(=O)O)Cc1ccccc1)S(C)(=O)=O
InChIInChI=1S/C30H45N3O6S/c1-24(2)16-19-33(40(5,38)39)30(37,20-25-12-8-6-9-13-25)17-18-31-27(34)21-29(3,4)23-32(28(35)36)22-26-14-10-7-11-15-26/h6-15,24,37H,16-23H2,1-5H3,(H,31,34)(H,35,36)
InChIKeyUSYMPGNOKXUEQG-UHFFFAOYSA-N
MW575.77 g/mol
LogP4.33
Rot. Bonds16

About benzyl-[4-[[3-hydroxy-3-[3-methylbutyl(methylsulfonyl)amino]-4-phenylbutyl]amino]-2,2-dimethyl-4-oxobutyl]carbamic acid

benzyl-[4-[[3-hydroxy-3-[3-methylbutyl(methylsulfonyl)amino]-4-phenylbutyl]amino]-2,2-dimethyl-4-oxobutyl]carbamic acid (PubChem CID 67460132) has the molecular formula C30H45N3O6S and a molecular weight of 575.77 g/mol. Its IUPAC name is benzyl-[4-[[3-hydroxy-3-[3-methylbutyl(methylsulfonyl)amino]-4-phenylbutyl]amino]-2,2-dimethyl-4-oxobutyl]carbamic acid.

Molecular Properties

Compound Namebenzyl-[4-[[3-hydroxy-3-[3-methylbutyl(methylsulfonyl)amino]-4-phenylbutyl]amino]-2,2-dimethyl-4-oxobutyl]carbamic acid
PubChem CID67460132
Molecular FormulaC30H45N3O6S
Molecular Weight575.77 g/mol
Exact Mass575.30
IUPAC Namebenzyl-[4-[[3-hydroxy-3-[3-methylbutyl(methylsulfonyl)amino]-4-phenylbutyl]amino]-2,2-dimethyl-4-oxobutyl]carbamic acid
SMILESCC(C)CCN(C(O)(CCNC(=O)CC(C)(C)CN(Cc1ccccc1)C(=O)O)Cc1ccccc1)S(C)(=O)=O
InChIInChI=1S/C30H45N3O6S/c1-24(2)16-19-33(40(5,38)39)30(37,20-25-12-8-6-9-13-25)17-18-31-27(34)21-29(3,4)23-32(28(35)36)22-26-14-10-7-11-15-26/h6-15,24,37H,16-23H2,1-5H3,(H,31,34)(H,35,36)
InChIKeyUSYMPGNOKXUEQG-UHFFFAOYSA-N
XLogP4.33
TPSA127.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.77
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze benzyl-[4-[[3-hydroxy-3-[3-methylbutyl(methylsulfonyl)amino]-4-phenylbutyl]amino]-2,2-dimethyl-4-oxobutyl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl-[4-[[3-hydroxy-3-[3-methylbutyl(methylsulfonyl)amino]-4-phenylbutyl]amino]-2,2-dimethyl-4-oxobutyl]carbamic acid?
The IUPAC name of benzyl-[4-[[3-hydroxy-3-[3-methylbutyl(methylsulfonyl)amino]-4-phenylbutyl]amino]-2,2-dimethyl-4-oxobutyl]carbamic acid (CID 67460132) is benzyl-[4-[[3-hydroxy-3-[3-methylbutyl(methylsulfonyl)amino]-4-phenylbutyl]amino]-2,2-dimethyl-4-oxobutyl]carbamic acid.
What is the SMILES notation for benzyl-[4-[[3-hydroxy-3-[3-methylbutyl(methylsulfonyl)amino]-4-phenylbutyl]amino]-2,2-dimethyl-4-oxobutyl]carbamic acid?
The canonical SMILES for benzyl-[4-[[3-hydroxy-3-[3-methylbutyl(methylsulfonyl)amino]-4-phenylbutyl]amino]-2,2-dimethyl-4-oxobutyl]carbamic acid is CC(C)CCN(C(O)(CCNC(=O)CC(C)(C)CN(Cc1ccccc1)C(=O)O)Cc1ccccc1)S(C)(=O)=O.
What is the InChIKey of benzyl-[4-[[3-hydroxy-3-[3-methylbutyl(methylsulfonyl)amino]-4-phenylbutyl]amino]-2,2-dimethyl-4-oxobutyl]carbamic acid?
The InChIKey is USYMPGNOKXUEQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45N3O6S/c1-24(2)16-19-33(40(5,38)39)30(37,20-25-12-8-6-9-13-25)17-18-31-27(34)21-29(3,4)23-32(28(35)36)22-26-14-10-7-11-15-26/h6-15,24,37H,16-23H2,1-5H3,(H,31,34)(H,35,36).
What are the key properties of benzyl-[4-[[3-hydroxy-3-[3-methylbutyl(methylsulfonyl)amino]-4-phenylbutyl]amino]-2,2-dimethyl-4-oxobutyl]carbamic acid?
benzyl-[4-[[3-hydroxy-3-[3-methylbutyl(methylsulfonyl)amino]-4-phenylbutyl]amino]-2,2-dimethyl-4-oxobutyl]carbamic acid has a molecular weight of 575.77 g/mol, XLogP of 4.33, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[4-[[3-hydroxy-3-[3-methylbutyl(methylsulfonyl)amino]-4-phenylbutyl]amino]-2,2-dimethyl-4-oxobutyl]carbamic acid is sourced from PubChem (CID 67460132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).