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

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 Name: 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
• Molecular Formula: C₂₅H₂₆N₄O₄S₂
• Molecular Weight: 510.64 g/mol
• Exact Mass: 510.14
• IUPAC Name: 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
• SMILES: CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)n1cc(C(=O)c2nc(-c3nccs3)cs2)c2ccccc21
• InChI: 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
• InChIKey: UJEGVFKJCCTOQJ-IBGZPJMESA-N
• XLogP: 5.64
• TPSA: 103.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.64
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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).

Sources

• PubChem CID 139497161 — identifiers, structure, computed properties (public domain)

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