(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-[4-(diethylamino)phenyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide

C30H36N6O3S — CID 98098532

About (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-[4-(diethylamino)phenyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide

(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-[4-(diethylamino)phenyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide (PubChem CID 98098532) has the molecular formula C30H36N6O3S and a molecular weight of 560.72 g/mol. Its IUPAC name is (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-[4-(diethylamino)phenyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

• Compound Name: (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-[4-(diethylamino)phenyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
• PubChem CID: 98098532
• Molecular Formula: C30H36N6O3S
• Molecular Weight: 560.72 g/mol
• Exact Mass: 560.26
• IUPAC Name: (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-[4-(diethylamino)phenyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
• SMILES: CCN(CC)c1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(Cc2cccs2)C(=O)Cn2nnc3ccccc32)cc1
• InChI: InChI=1S/C30H36N6O3S/c1-3-34(4-2)23-15-13-22(14-16-23)29(30(38)31-19-24-9-7-17-39-24)35(20-25-10-8-18-40-25)28(37)21-36-27-12-6-5-11-26(27)32-33-36/h5-6,8,10-16,18,24,29H,3-4,7,9,17,19-21H2,1-2H3,(H,31,38)/t24-,29-/m1/s1
• InChIKey: SABBRXZRAHQZII-FUFSCUOVSA-N
• XLogP: 4.40
• TPSA: 92.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.72
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-[4-(diethylamino)phenyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?

The IUPAC name of (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-[4-(diethylamino)phenyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide (CID 98098532) is (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-[4-(diethylamino)phenyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide.

What is the SMILES notation for (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-[4-(diethylamino)phenyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?

The canonical SMILES for (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-[4-(diethylamino)phenyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide is CCN(CC)c1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(Cc2cccs2)C(=O)Cn2nnc3ccccc32)cc1.

What is the InChIKey of (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-[4-(diethylamino)phenyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?

The InChIKey is SABBRXZRAHQZII-FUFSCUOVSA-N. The full InChI is InChI=1S/C30H36N6O3S/c1-3-34(4-2)23-15-13-22(14-16-23)29(30(38)31-19-24-9-7-17-39-24)35(20-25-10-8-18-40-25)28(37)21-36-27-12-6-5-11-26(27)32-33-36/h5-6,8,10-16,18,24,29H,3-4,7,9,17,19-21H2,1-2H3,(H,31,38)/t24-,29-/m1/s1.

What are the key properties of (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-[4-(diethylamino)phenyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?

(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-[4-(diethylamino)phenyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide has a molecular weight of 560.72 g/mol, XLogP of 4.40, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-[4-(diethylamino)phenyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 98098532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).