(2S)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(1,3-benzothiazol-2-ylmethyl)pyrrolidine-2-carboxamide

C29H27N7O3S — CID 138631631

About (2S)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(1,3-benzothiazol-2-ylmethyl)pyrrolidine-2-carboxamide

(2S)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(1,3-benzothiazol-2-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 138631631) has the molecular formula C29H27N7O3S and a molecular weight of 553.65 g/mol. Its IUPAC name is (2S)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(1,3-benzothiazol-2-ylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(1,3-benzothiazol-2-ylmethyl)pyrrolidine-2-carboxamide
• PubChem CID: 138631631
• Molecular Formula: C29H27N7O3S
• Molecular Weight: 553.65 g/mol
• Exact Mass: 553.19
• IUPAC Name: (2S)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(1,3-benzothiazol-2-ylmethyl)pyrrolidine-2-carboxamide
• SMILES: CC(=O)c1cn(CC(=O)N2CCC[C@H]2C(=O)NCc2nc3ccccc3s2)c2ccc(Nc3cncnc3)cc12
• InChI: InChI=1S/C29H27N7O3S/c1-18(37)22-15-35(24-9-8-19(11-21(22)24)33-20-12-30-17-31-13-20)16-28(38)36-10-4-6-25(36)29(39)32-14-27-34-23-5-2-3-7-26(23)40-27/h2-3,5,7-9,11-13,15,17,25,33H,4,6,10,14,16H2,1H3,(H,32,39)/t25-/m0/s1
• InChIKey: RXBCTZBPYQFFFV-VWLOTQADSA-N
• XLogP: 4.29
• TPSA: 122.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.65
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(1,3-benzothiazol-2-ylmethyl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(1,3-benzothiazol-2-ylmethyl)pyrrolidine-2-carboxamide (CID 138631631) is (2S)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(1,3-benzothiazol-2-ylmethyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(1,3-benzothiazol-2-ylmethyl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(1,3-benzothiazol-2-ylmethyl)pyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2CCC[C@H]2C(=O)NCc2nc3ccccc3s2)c2ccc(Nc3cncnc3)cc12.

What is the InChIKey of (2S)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(1,3-benzothiazol-2-ylmethyl)pyrrolidine-2-carboxamide?

The InChIKey is RXBCTZBPYQFFFV-VWLOTQADSA-N. The full InChI is InChI=1S/C29H27N7O3S/c1-18(37)22-15-35(24-9-8-19(11-21(22)24)33-20-12-30-17-31-13-20)16-28(38)36-10-4-6-25(36)29(39)32-14-27-34-23-5-2-3-7-26(23)40-27/h2-3,5,7-9,11-13,15,17,25,33H,4,6,10,14,16H2,1H3,(H,32,39)/t25-/m0/s1.

What are the key properties of (2S)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(1,3-benzothiazol-2-ylmethyl)pyrrolidine-2-carboxamide?

(2S)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(1,3-benzothiazol-2-ylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 553.65 g/mol, XLogP of 4.29, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(1,3-benzothiazol-2-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 138631631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).