tert-butyl N-[5-[(1-methylsulfonylpyrrole-3-carbonyl)amino]-6-oxo-6-[(4-phenyl-1,3-thiazol-2-yl)amino]hexyl]carbamate

C26H33N5O6S2 — CID 166682075

IUPACtert-butyl N-[5-[(1-methylsulfonylpyrrole-3-carbonyl)amino]-6-oxo-6-[(4-phenyl-1,3-thiazol-2-yl)amino]hexyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCC(NC(=O)c1ccn(S(C)(=O)=O)c1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C26H33N5O6S2/c1-26(2,3)37-25(34)27-14-9-8-12-20(28-22(32)19-13-15-31(16-19)39(4,35)36)23(33)30-24-29-21(17-38-24)18-10-6-5-7-11-18/h5-7,10-11,13,15-17,20H,8-9,12,14H2,1-4H3,(H,27,34)(H,28,32)(H,29,30,33)
InChIKeyBGNLLTCPBFMLEQ-UHFFFAOYSA-N
MW575.71 g/mol
LogP3.85
Rot. Bonds11

About tert-butyl N-[5-[(1-methylsulfonylpyrrole-3-carbonyl)amino]-6-oxo-6-[(4-phenyl-1,3-thiazol-2-yl)amino]hexyl]carbamate

tert-butyl N-[5-[(1-methylsulfonylpyrrole-3-carbonyl)amino]-6-oxo-6-[(4-phenyl-1,3-thiazol-2-yl)amino]hexyl]carbamate (PubChem CID 166682075) has the molecular formula C26H33N5O6S2 and a molecular weight of 575.71 g/mol. Its IUPAC name is tert-butyl N-[5-[(1-methylsulfonylpyrrole-3-carbonyl)amino]-6-oxo-6-[(4-phenyl-1,3-thiazol-2-yl)amino]hexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[(1-methylsulfonylpyrrole-3-carbonyl)amino]-6-oxo-6-[(4-phenyl-1,3-thiazol-2-yl)amino]hexyl]carbamate
PubChem CID166682075
Molecular FormulaC26H33N5O6S2
Molecular Weight575.71 g/mol
Exact Mass575.19
IUPAC Nametert-butyl N-[5-[(1-methylsulfonylpyrrole-3-carbonyl)amino]-6-oxo-6-[(4-phenyl-1,3-thiazol-2-yl)amino]hexyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCC(NC(=O)c1ccn(S(C)(=O)=O)c1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C26H33N5O6S2/c1-26(2,3)37-25(34)27-14-9-8-12-20(28-22(32)19-13-15-31(16-19)39(4,35)36)23(33)30-24-29-21(17-38-24)18-10-6-5-7-11-18/h5-7,10-11,13,15-17,20H,8-9,12,14H2,1-4H3,(H,27,34)(H,28,32)(H,29,30,33)
InChIKeyBGNLLTCPBFMLEQ-UHFFFAOYSA-N
XLogP3.85
TPSA148.49 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.71
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl N-[5-[(1-methylsulfonylpyrrole-3-carbonyl)amino]-6-oxo-6-[(4-phenyl-1,3-thiazol-2-yl)amino]hexyl]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-[5-[(1-methylsulfonylpyrrole-3-carbonyl)amino]-6-oxo-6-[(4-phenyl-1,3-thiazol-2-yl)amino]hexyl]carbamate?
The IUPAC name of tert-butyl N-[5-[(1-methylsulfonylpyrrole-3-carbonyl)amino]-6-oxo-6-[(4-phenyl-1,3-thiazol-2-yl)amino]hexyl]carbamate (CID 166682075) is tert-butyl N-[5-[(1-methylsulfonylpyrrole-3-carbonyl)amino]-6-oxo-6-[(4-phenyl-1,3-thiazol-2-yl)amino]hexyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[(1-methylsulfonylpyrrole-3-carbonyl)amino]-6-oxo-6-[(4-phenyl-1,3-thiazol-2-yl)amino]hexyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[(1-methylsulfonylpyrrole-3-carbonyl)amino]-6-oxo-6-[(4-phenyl-1,3-thiazol-2-yl)amino]hexyl]carbamate is CC(C)(C)OC(=O)NCCCCC(NC(=O)c1ccn(S(C)(=O)=O)c1)C(=O)Nc1nc(-c2ccccc2)cs1.
What is the InChIKey of tert-butyl N-[5-[(1-methylsulfonylpyrrole-3-carbonyl)amino]-6-oxo-6-[(4-phenyl-1,3-thiazol-2-yl)amino]hexyl]carbamate?
The InChIKey is BGNLLTCPBFMLEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O6S2/c1-26(2,3)37-25(34)27-14-9-8-12-20(28-22(32)19-13-15-31(16-19)39(4,35)36)23(33)30-24-29-21(17-38-24)18-10-6-5-7-11-18/h5-7,10-11,13,15-17,20H,8-9,12,14H2,1-4H3,(H,27,34)(H,28,32)(H,29,30,33).
What are the key properties of tert-butyl N-[5-[(1-methylsulfonylpyrrole-3-carbonyl)amino]-6-oxo-6-[(4-phenyl-1,3-thiazol-2-yl)amino]hexyl]carbamate?
tert-butyl N-[5-[(1-methylsulfonylpyrrole-3-carbonyl)amino]-6-oxo-6-[(4-phenyl-1,3-thiazol-2-yl)amino]hexyl]carbamate has a molecular weight of 575.71 g/mol, XLogP of 3.85, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[(1-methylsulfonylpyrrole-3-carbonyl)amino]-6-oxo-6-[(4-phenyl-1,3-thiazol-2-yl)amino]hexyl]carbamate is sourced from PubChem (CID 166682075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).