N-[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]-4-oxo-2-(2-phenylethyl)-13-piperidin-1-yltridecanamide

C52H79N3O5 — CID 159941219

About N-[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]-4-oxo-2-(2-phenylethyl)-13-piperidin-1-yltridecanamide

N-[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]-4-oxo-2-(2-phenylethyl)-13-piperidin-1-yltridecanamide (PubChem CID 159941219) has the molecular formula C52H79N3O5 and a molecular weight of 826.22 g/mol. Its IUPAC name is N-[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]-4-oxo-2-(2-phenylethyl)-13-piperidin-1-yltridecanamide.

Molecular Properties

• Compound Name: N-[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]-4-oxo-2-(2-phenylethyl)-13-piperidin-1-yltridecanamide
• PubChem CID: 159941219
• Molecular Formula: C52H79N3O5
• Molecular Weight: 826.22 g/mol
• Exact Mass: 825.60
• IUPAC Name: N-[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]-4-oxo-2-(2-phenylethyl)-13-piperidin-1-yltridecanamide
• SMILES: CC(C)C[C@H](NC(=O)C(CCc1ccccc1)CC(=O)CCCCCCCCCN1CCCCC1)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)C1(C)CC1
• InChI: InChI=1S/C52H79N3O5/c1-39(2)34-46(48(57)38-44(36-42-24-16-12-17-25-42)51(60)54-47(35-40(3)4)49(58)52(5)29-30-52)53-50(59)43(28-27-41-22-14-11-15-23-41)37-45(56)26-18-9-7-6-8-10-19-31-55-32-20-13-21-33-55/h11-12,14-17,22-25,39-40,43-44,46-47H,6-10,13,18-21,26-38H2,1-5H3,(H,53,59)(H,54,60)/t43?,44-,46+,47+/m1/s1
• InChIKey: BSWYBRFBPKPSKV-RGVWILALSA-N
• XLogP: 10.05
• TPSA: 112.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 30
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.22
LogP ≤ 5	10.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]-4-oxo-2-(2-phenylethyl)-13-piperidin-1-yltridecanamide?

The IUPAC name of N-[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]-4-oxo-2-(2-phenylethyl)-13-piperidin-1-yltridecanamide (CID 159941219) is N-[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]-4-oxo-2-(2-phenylethyl)-13-piperidin-1-yltridecanamide.

What is the SMILES notation for N-[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]-4-oxo-2-(2-phenylethyl)-13-piperidin-1-yltridecanamide?

The canonical SMILES for N-[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]-4-oxo-2-(2-phenylethyl)-13-piperidin-1-yltridecanamide is CC(C)C[C@H](NC(=O)C(CCc1ccccc1)CC(=O)CCCCCCCCCN1CCCCC1)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)C1(C)CC1.

What is the InChIKey of N-[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]-4-oxo-2-(2-phenylethyl)-13-piperidin-1-yltridecanamide?

The InChIKey is BSWYBRFBPKPSKV-RGVWILALSA-N. The full InChI is InChI=1S/C52H79N3O5/c1-39(2)34-46(48(57)38-44(36-42-24-16-12-17-25-42)51(60)54-47(35-40(3)4)49(58)52(5)29-30-52)53-50(59)43(28-27-41-22-14-11-15-23-41)37-45(56)26-18-9-7-6-8-10-19-31-55-32-20-13-21-33-55/h11-12,14-17,22-25,39-40,43-44,46-47H,6-10,13,18-21,26-38H2,1-5H3,(H,53,59)(H,54,60)/t43?,44-,46+,47+/m1/s1.

What are the key properties of N-[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]-4-oxo-2-(2-phenylethyl)-13-piperidin-1-yltridecanamide?

N-[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]-4-oxo-2-(2-phenylethyl)-13-piperidin-1-yltridecanamide has a molecular weight of 826.22 g/mol, XLogP of 10.05, 30 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]-4-oxo-2-(2-phenylethyl)-13-piperidin-1-yltridecanamide is sourced from PubChem (CID 159941219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).