N-[(2R)-1-[[(1R)-1-acetamido-2-(1-benzothiophen-3-yl)ethyl]amino]-3-(8,9-dihydro-7H-benzo[7]annulen-5-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide

C32H38N4O3S — CID 143400407

About N-[(2R)-1-[[(1R)-1-acetamido-2-(1-benzothiophen-3-yl)ethyl]amino]-3-(8,9-dihydro-7H-benzo[7]annulen-5-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide

N-[(2R)-1-[[(1R)-1-acetamido-2-(1-benzothiophen-3-yl)ethyl]amino]-3-(8,9-dihydro-7H-benzo[7]annulen-5-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide (PubChem CID 143400407) has the molecular formula C32H38N4O3S and a molecular weight of 558.75 g/mol. Its IUPAC name is N-[(2R)-1-[[(1R)-1-acetamido-2-(1-benzothiophen-3-yl)ethyl]amino]-3-(8,9-dihydro-7H-benzo[7]annulen-5-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[[(1R)-1-acetamido-2-(1-benzothiophen-3-yl)ethyl]amino]-3-(8,9-dihydro-7H-benzo[7]annulen-5-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide
• PubChem CID: 143400407
• Molecular Formula: C32H38N4O3S
• Molecular Weight: 558.75 g/mol
• Exact Mass: 558.27
• IUPAC Name: N-[(2R)-1-[[(1R)-1-acetamido-2-(1-benzothiophen-3-yl)ethyl]amino]-3-(8,9-dihydro-7H-benzo[7]annulen-5-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide
• SMILES: CC(=O)N[C@@H](Cc1csc2ccccc12)NC(=O)[C@@H](CC1=CCCCc2ccccc21)NC(=O)C1CCNCC1
• InChI: InChI=1S/C32H38N4O3S/c1-21(37)34-30(19-25-20-40-29-13-7-6-12-27(25)29)36-32(39)28(35-31(38)23-14-16-33-17-15-23)18-24-10-3-2-8-22-9-4-5-11-26(22)24/h4-7,9-13,20,23,28,30,33H,2-3,8,14-19H2,1H3,(H,34,37)(H,35,38)(H,36,39)/t28-,30-/m1/s1
• InChIKey: UTGHTPAOPYBINJ-PQHLKRTFSA-N
• XLogP: 4.32
• TPSA: 99.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.75
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[[(1R)-1-acetamido-2-(1-benzothiophen-3-yl)ethyl]amino]-3-(8,9-dihydro-7H-benzo[7]annulen-5-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide?

The IUPAC name of N-[(2R)-1-[[(1R)-1-acetamido-2-(1-benzothiophen-3-yl)ethyl]amino]-3-(8,9-dihydro-7H-benzo[7]annulen-5-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide (CID 143400407) is N-[(2R)-1-[[(1R)-1-acetamido-2-(1-benzothiophen-3-yl)ethyl]amino]-3-(8,9-dihydro-7H-benzo[7]annulen-5-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide.

What is the SMILES notation for N-[(2R)-1-[[(1R)-1-acetamido-2-(1-benzothiophen-3-yl)ethyl]amino]-3-(8,9-dihydro-7H-benzo[7]annulen-5-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide?

The canonical SMILES for N-[(2R)-1-[[(1R)-1-acetamido-2-(1-benzothiophen-3-yl)ethyl]amino]-3-(8,9-dihydro-7H-benzo[7]annulen-5-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide is CC(=O)N[C@@H](Cc1csc2ccccc12)NC(=O)[C@@H](CC1=CCCCc2ccccc21)NC(=O)C1CCNCC1.

What is the InChIKey of N-[(2R)-1-[[(1R)-1-acetamido-2-(1-benzothiophen-3-yl)ethyl]amino]-3-(8,9-dihydro-7H-benzo[7]annulen-5-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide?

The InChIKey is UTGHTPAOPYBINJ-PQHLKRTFSA-N. The full InChI is InChI=1S/C32H38N4O3S/c1-21(37)34-30(19-25-20-40-29-13-7-6-12-27(25)29)36-32(39)28(35-31(38)23-14-16-33-17-15-23)18-24-10-3-2-8-22-9-4-5-11-26(22)24/h4-7,9-13,20,23,28,30,33H,2-3,8,14-19H2,1H3,(H,34,37)(H,35,38)(H,36,39)/t28-,30-/m1/s1.

What are the key properties of N-[(2R)-1-[[(1R)-1-acetamido-2-(1-benzothiophen-3-yl)ethyl]amino]-3-(8,9-dihydro-7H-benzo[7]annulen-5-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide?

N-[(2R)-1-[[(1R)-1-acetamido-2-(1-benzothiophen-3-yl)ethyl]amino]-3-(8,9-dihydro-7H-benzo[7]annulen-5-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide has a molecular weight of 558.75 g/mol, XLogP of 4.32, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[[(1R)-1-acetamido-2-(1-benzothiophen-3-yl)ethyl]amino]-3-(8,9-dihydro-7H-benzo[7]annulen-5-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 143400407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).