[3-amino-5-(hydroxymethyl)phenyl]methanol;N-[3,5-bis(hydroxymethyl)cyclohexyl]-4-methyl-4-(methyldisulfanyl)pentanamide;4-methyl-4-(methyldisulfanyl)pentanoic acid

C30H54N2O7S4 — CID 157148123

IUPAC[3-amino-5-(hydroxymethyl)phenyl]methanol;N-[3,5-bis(hydroxymethyl)cyclohexyl]-4-methyl-4-(methyldisulfanyl)pentanamide;4-methyl-4-(methyldisulfanyl)pentanoic acid
SMILESCSSC(C)(C)CCC(=O)NC1CC(CO)CC(CO)C1.CSSC(C)(C)CCC(=O)O.Nc1cc(CO)cc(CO)c1
InChIInChI=1S/C15H29NO3S2.C8H11NO2.C7H14O2S2/c1-15(2,21-20-3)5-4-14(19)16-13-7-11(9-17)6-12(8-13)10-18;9-8-2-6(4-10)1-7(3-8)5-11;1-7(2,11-10-3)5-4-6(8)9/h11-13,17-18H,4-10H2,1-3H3,(H,16,19);1-3,10-11H,4-5,9H2;4-5H2,1-3H3,(H,8,9)
InChIKeyAKYBEERRNPZFGX-UHFFFAOYSA-N
MW683.04 g/mol
LogP5.34
Rot. Bonds15

About [3-amino-5-(hydroxymethyl)phenyl]methanol;N-[3,5-bis(hydroxymethyl)cyclohexyl]-4-methyl-4-(methyldisulfanyl)pentanamide;4-methyl-4-(methyldisulfanyl)pentanoic acid

[3-amino-5-(hydroxymethyl)phenyl]methanol;N-[3,5-bis(hydroxymethyl)cyclohexyl]-4-methyl-4-(methyldisulfanyl)pentanamide;4-methyl-4-(methyldisulfanyl)pentanoic acid (PubChem CID 157148123) has the molecular formula C30H54N2O7S4 and a molecular weight of 683.04 g/mol. Its IUPAC name is [3-amino-5-(hydroxymethyl)phenyl]methanol;N-[3,5-bis(hydroxymethyl)cyclohexyl]-4-methyl-4-(methyldisulfanyl)pentanamide;4-methyl-4-(methyldisulfanyl)pentanoic acid.

Molecular Properties

Compound Name[3-amino-5-(hydroxymethyl)phenyl]methanol;N-[3,5-bis(hydroxymethyl)cyclohexyl]-4-methyl-4-(methyldisulfanyl)pentanamide;4-methyl-4-(methyldisulfanyl)pentanoic acid
PubChem CID157148123
Molecular FormulaC30H54N2O7S4
Molecular Weight683.04 g/mol
Exact Mass682.28
IUPAC Name[3-amino-5-(hydroxymethyl)phenyl]methanol;N-[3,5-bis(hydroxymethyl)cyclohexyl]-4-methyl-4-(methyldisulfanyl)pentanamide;4-methyl-4-(methyldisulfanyl)pentanoic acid
SMILESCSSC(C)(C)CCC(=O)NC1CC(CO)CC(CO)C1.CSSC(C)(C)CCC(=O)O.Nc1cc(CO)cc(CO)c1
InChIInChI=1S/C15H29NO3S2.C8H11NO2.C7H14O2S2/c1-15(2,21-20-3)5-4-14(19)16-13-7-11(9-17)6-12(8-13)10-18;9-8-2-6(4-10)1-7(3-8)5-11;1-7(2,11-10-3)5-4-6(8)9/h11-13,17-18H,4-10H2,1-3H3,(H,16,19);1-3,10-11H,4-5,9H2;4-5H2,1-3H3,(H,8,9)
InChIKeyAKYBEERRNPZFGX-UHFFFAOYSA-N
XLogP5.34
TPSA173.34 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500683.04
LogP ≤ 55.34
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze [3-amino-5-(hydroxymethyl)phenyl]methanol;N-[3,5-bis(hydroxymethyl)cyclohexyl]-4-methyl-4-(methyldisulfanyl)pentanamide;4-methyl-4-(methyldisulfanyl)pentanoic 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 [3-amino-5-(hydroxymethyl)phenyl]methanol;N-[3,5-bis(hydroxymethyl)cyclohexyl]-4-methyl-4-(methyldisulfanyl)pentanamide;4-methyl-4-(methyldisulfanyl)pentanoic acid?
The IUPAC name of [3-amino-5-(hydroxymethyl)phenyl]methanol;N-[3,5-bis(hydroxymethyl)cyclohexyl]-4-methyl-4-(methyldisulfanyl)pentanamide;4-methyl-4-(methyldisulfanyl)pentanoic acid (CID 157148123) is [3-amino-5-(hydroxymethyl)phenyl]methanol;N-[3,5-bis(hydroxymethyl)cyclohexyl]-4-methyl-4-(methyldisulfanyl)pentanamide;4-methyl-4-(methyldisulfanyl)pentanoic acid.
What is the SMILES notation for [3-amino-5-(hydroxymethyl)phenyl]methanol;N-[3,5-bis(hydroxymethyl)cyclohexyl]-4-methyl-4-(methyldisulfanyl)pentanamide;4-methyl-4-(methyldisulfanyl)pentanoic acid?
The canonical SMILES for [3-amino-5-(hydroxymethyl)phenyl]methanol;N-[3,5-bis(hydroxymethyl)cyclohexyl]-4-methyl-4-(methyldisulfanyl)pentanamide;4-methyl-4-(methyldisulfanyl)pentanoic acid is CSSC(C)(C)CCC(=O)NC1CC(CO)CC(CO)C1.CSSC(C)(C)CCC(=O)O.Nc1cc(CO)cc(CO)c1.
What is the InChIKey of [3-amino-5-(hydroxymethyl)phenyl]methanol;N-[3,5-bis(hydroxymethyl)cyclohexyl]-4-methyl-4-(methyldisulfanyl)pentanamide;4-methyl-4-(methyldisulfanyl)pentanoic acid?
The InChIKey is AKYBEERRNPZFGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO3S2.C8H11NO2.C7H14O2S2/c1-15(2,21-20-3)5-4-14(19)16-13-7-11(9-17)6-12(8-13)10-18;9-8-2-6(4-10)1-7(3-8)5-11;1-7(2,11-10-3)5-4-6(8)9/h11-13,17-18H,4-10H2,1-3H3,(H,16,19);1-3,10-11H,4-5,9H2;4-5H2,1-3H3,(H,8,9).
What are the key properties of [3-amino-5-(hydroxymethyl)phenyl]methanol;N-[3,5-bis(hydroxymethyl)cyclohexyl]-4-methyl-4-(methyldisulfanyl)pentanamide;4-methyl-4-(methyldisulfanyl)pentanoic acid?
[3-amino-5-(hydroxymethyl)phenyl]methanol;N-[3,5-bis(hydroxymethyl)cyclohexyl]-4-methyl-4-(methyldisulfanyl)pentanamide;4-methyl-4-(methyldisulfanyl)pentanoic acid has a molecular weight of 683.04 g/mol, XLogP of 5.34, 15 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-5-(hydroxymethyl)phenyl]methanol;N-[3,5-bis(hydroxymethyl)cyclohexyl]-4-methyl-4-(methyldisulfanyl)pentanamide;4-methyl-4-(methyldisulfanyl)pentanoic acid is sourced from PubChem (CID 157148123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).