tert-butyl N-[(2S)-2-amino-4-methylpentanoyl]-N-[3-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]carbamate

C23H39N5O6S — CID 87150123

IUPACtert-butyl N-[(2S)-2-amino-4-methylpentanoyl]-N-[3-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]carbamate
SMILESCC(C)C[C@H](N)C(=O)N(C(=O)OC(C)(C)C)C(C(=O)C(=O)N/N=C1\SCCN1C)C1CCOCC1
InChIInChI=1S/C23H39N5O6S/c1-14(2)13-16(24)20(31)28(22(32)34-23(3,4)5)17(15-7-10-33-11-8-15)18(29)19(30)25-26-21-27(6)9-12-35-21/h14-17H,7-13,24H2,1-6H3,(H,25,30)/b26-21-/t16-,17?/m0/s1
InChIKeyMNBWSURZQPUESE-MNIPHPDOSA-N
MW513.66 g/mol
LogP1.55
Rot. Bonds8

About tert-butyl N-[(2S)-2-amino-4-methylpentanoyl]-N-[3-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]carbamate

tert-butyl N-[(2S)-2-amino-4-methylpentanoyl]-N-[3-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]carbamate (PubChem CID 87150123) has the molecular formula C23H39N5O6S and a molecular weight of 513.66 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-amino-4-methylpentanoyl]-N-[3-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-2-amino-4-methylpentanoyl]-N-[3-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]carbamate
PubChem CID87150123
Molecular FormulaC23H39N5O6S
Molecular Weight513.66 g/mol
Exact Mass513.26
IUPAC Nametert-butyl N-[(2S)-2-amino-4-methylpentanoyl]-N-[3-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]carbamate
SMILESCC(C)C[C@H](N)C(=O)N(C(=O)OC(C)(C)C)C(C(=O)C(=O)N/N=C1\SCCN1C)C1CCOCC1
InChIInChI=1S/C23H39N5O6S/c1-14(2)13-16(24)20(31)28(22(32)34-23(3,4)5)17(15-7-10-33-11-8-15)18(29)19(30)25-26-21-27(6)9-12-35-21/h14-17H,7-13,24H2,1-6H3,(H,25,30)/b26-21-/t16-,17?/m0/s1
InChIKeyMNBWSURZQPUESE-MNIPHPDOSA-N
XLogP1.55
TPSA143.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.66
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2S)-2-amino-4-methylpentanoyl]-N-[3-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]carbamate 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 tert-butyl N-[(2S)-2-amino-4-methylpentanoyl]-N-[3-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-2-amino-4-methylpentanoyl]-N-[3-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]carbamate (CID 87150123) is tert-butyl N-[(2S)-2-amino-4-methylpentanoyl]-N-[3-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-2-amino-4-methylpentanoyl]-N-[3-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-2-amino-4-methylpentanoyl]-N-[3-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]carbamate is CC(C)C[C@H](N)C(=O)N(C(=O)OC(C)(C)C)C(C(=O)C(=O)N/N=C1\SCCN1C)C1CCOCC1.
What is the InChIKey of tert-butyl N-[(2S)-2-amino-4-methylpentanoyl]-N-[3-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]carbamate?
The InChIKey is MNBWSURZQPUESE-MNIPHPDOSA-N. The full InChI is InChI=1S/C23H39N5O6S/c1-14(2)13-16(24)20(31)28(22(32)34-23(3,4)5)17(15-7-10-33-11-8-15)18(29)19(30)25-26-21-27(6)9-12-35-21/h14-17H,7-13,24H2,1-6H3,(H,25,30)/b26-21-/t16-,17?/m0/s1.
What are the key properties of tert-butyl N-[(2S)-2-amino-4-methylpentanoyl]-N-[3-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]carbamate?
tert-butyl N-[(2S)-2-amino-4-methylpentanoyl]-N-[3-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]carbamate has a molecular weight of 513.66 g/mol, XLogP of 1.55, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-2-amino-4-methylpentanoyl]-N-[3-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]carbamate is sourced from PubChem (CID 87150123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).