(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-propan-2-ylanilino)-2-(1-methylpyrrol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide

C29H34N6O3 — CID 25312356

About (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-propan-2-ylanilino)-2-(1-methylpyrrol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide

(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-propan-2-ylanilino)-2-(1-methylpyrrol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide (PubChem CID 25312356) has the molecular formula C29H34N6O3 and a molecular weight of 514.63 g/mol. Its IUPAC name is (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-propan-2-ylanilino)-2-(1-methylpyrrol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

• Compound Name: (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-propan-2-ylanilino)-2-(1-methylpyrrol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
• PubChem CID: 25312356
• Molecular Formula: C29H34N6O3
• Molecular Weight: 514.63 g/mol
• Exact Mass: 514.27
• IUPAC Name: (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-propan-2-ylanilino)-2-(1-methylpyrrol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
• SMILES: CC(C)c1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@H]2CCCO2)c2cccn2C)cc1
• InChI: InChI=1S/C29H34N6O3/c1-20(2)21-12-14-22(15-13-21)35(27(36)19-34-25-10-5-4-9-24(25)31-32-34)28(26-11-6-16-33(26)3)29(37)30-18-23-8-7-17-38-23/h4-6,9-16,20,23,28H,7-8,17-19H2,1-3H3,(H,30,37)/t23-,28+/m1/s1
• InChIKey: YHSIKSXHLOBRKB-LXFBAYGMSA-N
• XLogP: 3.96
• TPSA: 94.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.63
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-propan-2-ylanilino)-2-(1-methylpyrrol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide?

The IUPAC name of (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-propan-2-ylanilino)-2-(1-methylpyrrol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide (CID 25312356) is (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-propan-2-ylanilino)-2-(1-methylpyrrol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide.

What is the SMILES notation for (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-propan-2-ylanilino)-2-(1-methylpyrrol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide?

The canonical SMILES for (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-propan-2-ylanilino)-2-(1-methylpyrrol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide is CC(C)c1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@H]2CCCO2)c2cccn2C)cc1.

What is the InChIKey of (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-propan-2-ylanilino)-2-(1-methylpyrrol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide?

The InChIKey is YHSIKSXHLOBRKB-LXFBAYGMSA-N. The full InChI is InChI=1S/C29H34N6O3/c1-20(2)21-12-14-22(15-13-21)35(27(36)19-34-25-10-5-4-9-24(25)31-32-34)28(26-11-6-16-33(26)3)29(37)30-18-23-8-7-17-38-23/h4-6,9-16,20,23,28H,7-8,17-19H2,1-3H3,(H,30,37)/t23-,28+/m1/s1.

What are the key properties of (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-propan-2-ylanilino)-2-(1-methylpyrrol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide?

(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-propan-2-ylanilino)-2-(1-methylpyrrol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide has a molecular weight of 514.63 g/mol, XLogP of 3.96, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-propan-2-ylanilino)-2-(1-methylpyrrol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 25312356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).