N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]-1-oxopropan-2-yl]-4-fluoro-1H-indole-2-carboxamide

C26H24FN5O4S — CID 166156771

About N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]-1-oxopropan-2-yl]-4-fluoro-1H-indole-2-carboxamide

N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]-1-oxopropan-2-yl]-4-fluoro-1H-indole-2-carboxamide (PubChem CID 166156771) has the molecular formula C26H24FN5O4S and a molecular weight of 521.57 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]-1-oxopropan-2-yl]-4-fluoro-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]-1-oxopropan-2-yl]-4-fluoro-1H-indole-2-carboxamide
• PubChem CID: 166156771
• Molecular Formula: C26H24FN5O4S
• Molecular Weight: 521.57 g/mol
• Exact Mass: 521.15
• IUPAC Name: N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]-1-oxopropan-2-yl]-4-fluoro-1H-indole-2-carboxamide
• SMILES: C[C@H](NC(=O)c1cc2c(F)cccc2[nH]1)C(=O)N[C@@H](CC1CCNC1=O)C(=O)c1nc2ccccc2s1
• InChI: InChI=1S/C26H24FN5O4S/c1-13(29-25(36)20-12-15-16(27)5-4-7-17(15)30-20)23(34)31-19(11-14-9-10-28-24(14)35)22(33)26-32-18-6-2-3-8-21(18)37-26/h2-8,12-14,19,30H,9-11H2,1H3,(H,28,35)(H,29,36)(H,31,34)/t13-,14?,19-/m0/s1
• InChIKey: ROZMKDSJPVEBBH-JGXRURKYSA-N
• XLogP: 2.93
• TPSA: 133.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.57
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]-1-oxopropan-2-yl]-4-fluoro-1H-indole-2-carboxamide?

The IUPAC name of N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]-1-oxopropan-2-yl]-4-fluoro-1H-indole-2-carboxamide (CID 166156771) is N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]-1-oxopropan-2-yl]-4-fluoro-1H-indole-2-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]-1-oxopropan-2-yl]-4-fluoro-1H-indole-2-carboxamide?

The canonical SMILES for N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]-1-oxopropan-2-yl]-4-fluoro-1H-indole-2-carboxamide is C[C@H](NC(=O)c1cc2c(F)cccc2[nH]1)C(=O)N[C@@H](CC1CCNC1=O)C(=O)c1nc2ccccc2s1.

What is the InChIKey of N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]-1-oxopropan-2-yl]-4-fluoro-1H-indole-2-carboxamide?

The InChIKey is ROZMKDSJPVEBBH-JGXRURKYSA-N. The full InChI is InChI=1S/C26H24FN5O4S/c1-13(29-25(36)20-12-15-16(27)5-4-7-17(15)30-20)23(34)31-19(11-14-9-10-28-24(14)35)22(33)26-32-18-6-2-3-8-21(18)37-26/h2-8,12-14,19,30H,9-11H2,1H3,(H,28,35)(H,29,36)(H,31,34)/t13-,14?,19-/m0/s1.

What are the key properties of N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]-1-oxopropan-2-yl]-4-fluoro-1H-indole-2-carboxamide?

N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]-1-oxopropan-2-yl]-4-fluoro-1H-indole-2-carboxamide has a molecular weight of 521.57 g/mol, XLogP of 2.93, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]-1-oxopropan-2-yl]-4-fluoro-1H-indole-2-carboxamide is sourced from PubChem (CID 166156771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).