tert-butyl N-[(2S)-3-methyl-1-oxo-1-[3-[4-(1,3-thiazol-2-yl)-1,3-thiazole-2-carbonyl]indol-1-yl]butan-2-yl]carbamate

C25H26N4O4S2 — CID 139497161

IUPACtert-butyl N-[(2S)-3-methyl-1-oxo-1-[3-[4-(1,3-thiazol-2-yl)-1,3-thiazole-2-carbonyl]indol-1-yl]butan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)n1cc(C(=O)c2nc(-c3nccs3)cs2)c2ccccc21
InChIInChI=1S/C25H26N4O4S2/c1-14(2)19(28-24(32)33-25(3,4)5)23(31)29-12-16(15-8-6-7-9-18(15)29)20(30)22-27-17(13-35-22)21-26-10-11-34-21/h6-14,19H,1-5H3,(H,28,32)/t19-/m0/s1
InChIKeyUJEGVFKJCCTOQJ-IBGZPJMESA-N
MW510.64 g/mol
LogP5.64
Rot. Bonds6

About tert-butyl N-[(2S)-3-methyl-1-oxo-1-[3-[4-(1,3-thiazol-2-yl)-1,3-thiazole-2-carbonyl]indol-1-yl]butan-2-yl]carbamate

tert-butyl N-[(2S)-3-methyl-1-oxo-1-[3-[4-(1,3-thiazol-2-yl)-1,3-thiazole-2-carbonyl]indol-1-yl]butan-2-yl]carbamate (PubChem CID 139497161) has the molecular formula C25H26N4O4S2 and a molecular weight of 510.64 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-methyl-1-oxo-1-[3-[4-(1,3-thiazol-2-yl)-1,3-thiazole-2-carbonyl]indol-1-yl]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3-methyl-1-oxo-1-[3-[4-(1,3-thiazol-2-yl)-1,3-thiazole-2-carbonyl]indol-1-yl]butan-2-yl]carbamate
PubChem CID139497161
Molecular FormulaC25H26N4O4S2
Molecular Weight510.64 g/mol
Exact Mass510.14
IUPAC Nametert-butyl N-[(2S)-3-methyl-1-oxo-1-[3-[4-(1,3-thiazol-2-yl)-1,3-thiazole-2-carbonyl]indol-1-yl]butan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)n1cc(C(=O)c2nc(-c3nccs3)cs2)c2ccccc21
InChIInChI=1S/C25H26N4O4S2/c1-14(2)19(28-24(32)33-25(3,4)5)23(31)29-12-16(15-8-6-7-9-18(15)29)20(30)22-27-17(13-35-22)21-26-10-11-34-21/h6-14,19H,1-5H3,(H,28,32)/t19-/m0/s1
InChIKeyUJEGVFKJCCTOQJ-IBGZPJMESA-N
XLogP5.64
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.64
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[(2S)-3-methyl-1-oxo-1-[3-[4-(1,3-thiazol-2-yl)-1,3-thiazole-2-carbonyl]indol-1-yl]butan-2-yl]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)-3-methyl-1-oxo-1-[3-[4-(1,3-thiazol-2-yl)-1,3-thiazole-2-carbonyl]indol-1-yl]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-3-methyl-1-oxo-1-[3-[4-(1,3-thiazol-2-yl)-1,3-thiazole-2-carbonyl]indol-1-yl]butan-2-yl]carbamate (CID 139497161) is tert-butyl N-[(2S)-3-methyl-1-oxo-1-[3-[4-(1,3-thiazol-2-yl)-1,3-thiazole-2-carbonyl]indol-1-yl]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-3-methyl-1-oxo-1-[3-[4-(1,3-thiazol-2-yl)-1,3-thiazole-2-carbonyl]indol-1-yl]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-3-methyl-1-oxo-1-[3-[4-(1,3-thiazol-2-yl)-1,3-thiazole-2-carbonyl]indol-1-yl]butan-2-yl]carbamate is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)n1cc(C(=O)c2nc(-c3nccs3)cs2)c2ccccc21.
What is the InChIKey of tert-butyl N-[(2S)-3-methyl-1-oxo-1-[3-[4-(1,3-thiazol-2-yl)-1,3-thiazole-2-carbonyl]indol-1-yl]butan-2-yl]carbamate?
The InChIKey is UJEGVFKJCCTOQJ-IBGZPJMESA-N. The full InChI is InChI=1S/C25H26N4O4S2/c1-14(2)19(28-24(32)33-25(3,4)5)23(31)29-12-16(15-8-6-7-9-18(15)29)20(30)22-27-17(13-35-22)21-26-10-11-34-21/h6-14,19H,1-5H3,(H,28,32)/t19-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-3-methyl-1-oxo-1-[3-[4-(1,3-thiazol-2-yl)-1,3-thiazole-2-carbonyl]indol-1-yl]butan-2-yl]carbamate?
tert-butyl N-[(2S)-3-methyl-1-oxo-1-[3-[4-(1,3-thiazol-2-yl)-1,3-thiazole-2-carbonyl]indol-1-yl]butan-2-yl]carbamate has a molecular weight of 510.64 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3-methyl-1-oxo-1-[3-[4-(1,3-thiazol-2-yl)-1,3-thiazole-2-carbonyl]indol-1-yl]butan-2-yl]carbamate is sourced from PubChem (CID 139497161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).