tert-butyl N-[(2R)-1-[2-benzyl-3-[dimethylamino(methyl)carbamoyl]piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate

C32H43N5O4 — CID 70013854

About tert-butyl N-[(2R)-1-[2-benzyl-3-[dimethylamino(methyl)carbamoyl]piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2R)-1-[2-benzyl-3-[dimethylamino(methyl)carbamoyl]piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate (PubChem CID 70013854) has the molecular formula C32H43N5O4 and a molecular weight of 561.73 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[2-benzyl-3-[dimethylamino(methyl)carbamoyl]piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R)-1-[2-benzyl-3-[dimethylamino(methyl)carbamoyl]piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
• PubChem CID: 70013854
• Molecular Formula: C32H43N5O4
• Molecular Weight: 561.73 g/mol
• Exact Mass: 561.33
• IUPAC Name: tert-butyl N-[(2R)-1-[2-benzyl-3-[dimethylamino(methyl)carbamoyl]piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
• SMILES: CN(C)N(C)C(=O)C1CCCN(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)C1Cc1ccccc1
• InChI: InChI=1S/C32H43N5O4/c1-32(2,3)41-31(40)34-27(20-23-21-33-26-17-11-10-15-24(23)26)30(39)37-18-12-16-25(29(38)36(6)35(4)5)28(37)19-22-13-8-7-9-14-22/h7-11,13-15,17,21,25,27-28,33H,12,16,18-20H2,1-6H3,(H,34,40)/t25?,27-,28?/m1/s1
• InChIKey: ZZRVMTCNUHTHQD-YVVHSEAESA-N
• XLogP: 4.39
• TPSA: 97.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.73
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[2-benzyl-3-[dimethylamino(methyl)carbamoyl]piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2R)-1-[2-benzyl-3-[dimethylamino(methyl)carbamoyl]piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate (CID 70013854) is tert-butyl N-[(2R)-1-[2-benzyl-3-[dimethylamino(methyl)carbamoyl]piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2R)-1-[2-benzyl-3-[dimethylamino(methyl)carbamoyl]piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2R)-1-[2-benzyl-3-[dimethylamino(methyl)carbamoyl]piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate is CN(C)N(C)C(=O)C1CCCN(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)C1Cc1ccccc1.

What is the InChIKey of tert-butyl N-[(2R)-1-[2-benzyl-3-[dimethylamino(methyl)carbamoyl]piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate?

The InChIKey is ZZRVMTCNUHTHQD-YVVHSEAESA-N. The full InChI is InChI=1S/C32H43N5O4/c1-32(2,3)41-31(40)34-27(20-23-21-33-26-17-11-10-15-24(23)26)30(39)37-18-12-16-25(29(38)36(6)35(4)5)28(37)19-22-13-8-7-9-14-22/h7-11,13-15,17,21,25,27-28,33H,12,16,18-20H2,1-6H3,(H,34,40)/t25?,27-,28?/m1/s1.

What are the key properties of tert-butyl N-[(2R)-1-[2-benzyl-3-[dimethylamino(methyl)carbamoyl]piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate?

tert-butyl N-[(2R)-1-[2-benzyl-3-[dimethylamino(methyl)carbamoyl]piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate has a molecular weight of 561.73 g/mol, XLogP of 4.39, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R)-1-[2-benzyl-3-[dimethylamino(methyl)carbamoyl]piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 70013854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).