N-[(2R)-1-(benzylamino)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxopropan-2-yl]-4-phenylbenzamide

C27H29N3O4S — CID 11248888

IUPACN-[(2R)-1-(benzylamino)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxopropan-2-yl]-4-phenylbenzamide
SMILESO=C(CCCSC[C@H](NC(=O)c1ccc(-c2ccccc2)cc1)C(=O)NCc1ccccc1)NO
InChIInChI=1S/C27H29N3O4S/c31-25(30-34)12-7-17-35-19-24(27(33)28-18-20-8-3-1-4-9-20)29-26(32)23-15-13-22(14-16-23)21-10-5-2-6-11-21/h1-6,8-11,13-16,24,34H,7,12,17-19H2,(H,28,33)(H,29,32)(H,30,31)/t24-/m0/s1
InChIKeyQRKPIHCUXJYMAF-DEOSSOPVSA-N
MW491.61 g/mol
LogP3.79
Rot. Bonds12

About N-[(2R)-1-(benzylamino)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxopropan-2-yl]-4-phenylbenzamide

N-[(2R)-1-(benzylamino)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxopropan-2-yl]-4-phenylbenzamide (PubChem CID 11248888) has the molecular formula C27H29N3O4S and a molecular weight of 491.61 g/mol. Its IUPAC name is N-[(2R)-1-(benzylamino)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxopropan-2-yl]-4-phenylbenzamide.

Molecular Properties

Compound NameN-[(2R)-1-(benzylamino)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxopropan-2-yl]-4-phenylbenzamide
PubChem CID11248888
Molecular FormulaC27H29N3O4S
Molecular Weight491.61 g/mol
Exact Mass491.19
IUPAC NameN-[(2R)-1-(benzylamino)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxopropan-2-yl]-4-phenylbenzamide
SMILESO=C(CCCSC[C@H](NC(=O)c1ccc(-c2ccccc2)cc1)C(=O)NCc1ccccc1)NO
InChIInChI=1S/C27H29N3O4S/c31-25(30-34)12-7-17-35-19-24(27(33)28-18-20-8-3-1-4-9-20)29-26(32)23-15-13-22(14-16-23)21-10-5-2-6-11-21/h1-6,8-11,13-16,24,34H,7,12,17-19H2,(H,28,33)(H,29,32)(H,30,31)/t24-/m0/s1
InChIKeyQRKPIHCUXJYMAF-DEOSSOPVSA-N
XLogP3.79
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.61
LogP ≤ 53.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(2R)-1-(benzylamino)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxopropan-2-yl]-4-phenylbenzamide 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 N-[(2R)-1-(benzylamino)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxopropan-2-yl]-4-phenylbenzamide?
The IUPAC name of N-[(2R)-1-(benzylamino)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxopropan-2-yl]-4-phenylbenzamide (CID 11248888) is N-[(2R)-1-(benzylamino)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxopropan-2-yl]-4-phenylbenzamide.
What is the SMILES notation for N-[(2R)-1-(benzylamino)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxopropan-2-yl]-4-phenylbenzamide?
The canonical SMILES for N-[(2R)-1-(benzylamino)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxopropan-2-yl]-4-phenylbenzamide is O=C(CCCSC[C@H](NC(=O)c1ccc(-c2ccccc2)cc1)C(=O)NCc1ccccc1)NO.
What is the InChIKey of N-[(2R)-1-(benzylamino)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxopropan-2-yl]-4-phenylbenzamide?
The InChIKey is QRKPIHCUXJYMAF-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H29N3O4S/c31-25(30-34)12-7-17-35-19-24(27(33)28-18-20-8-3-1-4-9-20)29-26(32)23-15-13-22(14-16-23)21-10-5-2-6-11-21/h1-6,8-11,13-16,24,34H,7,12,17-19H2,(H,28,33)(H,29,32)(H,30,31)/t24-/m0/s1.
What are the key properties of N-[(2R)-1-(benzylamino)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxopropan-2-yl]-4-phenylbenzamide?
N-[(2R)-1-(benzylamino)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxopropan-2-yl]-4-phenylbenzamide has a molecular weight of 491.61 g/mol, XLogP of 3.79, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-(benzylamino)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxopropan-2-yl]-4-phenylbenzamide is sourced from PubChem (CID 11248888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).