[(3R)-1-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]-3-benzylpiperidin-3-yl] N-(dimethylamino)-N-methylcarbamate

C31H42N6O4 — CID 67058455

About [(3R)-1-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]-3-benzylpiperidin-3-yl] N-(dimethylamino)-N-methylcarbamate

[(3R)-1-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]-3-benzylpiperidin-3-yl] N-(dimethylamino)-N-methylcarbamate (PubChem CID 67058455) has the molecular formula C31H42N6O4 and a molecular weight of 562.72 g/mol. Its IUPAC name is [(3R)-1-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]-3-benzylpiperidin-3-yl] N-(dimethylamino)-N-methylcarbamate.

Molecular Properties

• Compound Name: [(3R)-1-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]-3-benzylpiperidin-3-yl] N-(dimethylamino)-N-methylcarbamate
• PubChem CID: 67058455
• Molecular Formula: C31H42N6O4
• Molecular Weight: 562.72 g/mol
• Exact Mass: 562.33
• IUPAC Name: [(3R)-1-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]-3-benzylpiperidin-3-yl] N-(dimethylamino)-N-methylcarbamate
• SMILES: CN(C)N(C)C(=O)O[C@@]1(Cc2ccccc2)CCCN(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)C1
• InChI: InChI=1S/C31H42N6O4/c1-30(2,32)28(39)34-26(18-23-20-33-25-15-10-9-14-24(23)25)27(38)37-17-11-16-31(21-37,19-22-12-7-6-8-13-22)41-29(40)36(5)35(3)4/h6-10,12-15,20,26,33H,11,16-19,21,32H2,1-5H3,(H,34,39)/t26-,31-/m1/s1
• InChIKey: MGIUKRCYNVVZRZ-MXBOTTGLSA-N
• XLogP: 3.08
• TPSA: 124.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.72
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]-3-benzylpiperidin-3-yl] N-(dimethylamino)-N-methylcarbamate?

The IUPAC name of [(3R)-1-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]-3-benzylpiperidin-3-yl] N-(dimethylamino)-N-methylcarbamate (CID 67058455) is [(3R)-1-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]-3-benzylpiperidin-3-yl] N-(dimethylamino)-N-methylcarbamate.

What is the SMILES notation for [(3R)-1-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]-3-benzylpiperidin-3-yl] N-(dimethylamino)-N-methylcarbamate?

The canonical SMILES for [(3R)-1-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]-3-benzylpiperidin-3-yl] N-(dimethylamino)-N-methylcarbamate is CN(C)N(C)C(=O)O[C@@]1(Cc2ccccc2)CCCN(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)C1.

What is the InChIKey of [(3R)-1-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]-3-benzylpiperidin-3-yl] N-(dimethylamino)-N-methylcarbamate?

The InChIKey is MGIUKRCYNVVZRZ-MXBOTTGLSA-N. The full InChI is InChI=1S/C31H42N6O4/c1-30(2,32)28(39)34-26(18-23-20-33-25-15-10-9-14-24(23)25)27(38)37-17-11-16-31(21-37,19-22-12-7-6-8-13-22)41-29(40)36(5)35(3)4/h6-10,12-15,20,26,33H,11,16-19,21,32H2,1-5H3,(H,34,39)/t26-,31-/m1/s1.

What are the key properties of [(3R)-1-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]-3-benzylpiperidin-3-yl] N-(dimethylamino)-N-methylcarbamate?

[(3R)-1-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]-3-benzylpiperidin-3-yl] N-(dimethylamino)-N-methylcarbamate has a molecular weight of 562.72 g/mol, XLogP of 3.08, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]-3-benzylpiperidin-3-yl] N-(dimethylamino)-N-methylcarbamate is sourced from PubChem (CID 67058455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).