tert-butyl N-[(3S,5S,6S,8S)-3-[[[2-[2-(4-acetylpiperazin-1-yl)ethoxy]benzoyl]amino]methyl]-8-(butylcarbamoyl)-6-hydroxy-2,9-dimethyldecan-5-yl]carbamate

C38H65N5O7 — CID 57255356

About tert-butyl N-[(3S,5S,6S,8S)-3-[[[2-[2-(4-acetylpiperazin-1-yl)ethoxy]benzoyl]amino]methyl]-8-(butylcarbamoyl)-6-hydroxy-2,9-dimethyldecan-5-yl]carbamate

tert-butyl N-[(3S,5S,6S,8S)-3-[[[2-[2-(4-acetylpiperazin-1-yl)ethoxy]benzoyl]amino]methyl]-8-(butylcarbamoyl)-6-hydroxy-2,9-dimethyldecan-5-yl]carbamate (PubChem CID 57255356) has the molecular formula C38H65N5O7 and a molecular weight of 703.97 g/mol. Its IUPAC name is tert-butyl N-[(3S,5S,6S,8S)-3-[[[2-[2-(4-acetylpiperazin-1-yl)ethoxy]benzoyl]amino]methyl]-8-(butylcarbamoyl)-6-hydroxy-2,9-dimethyldecan-5-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3S,5S,6S,8S)-3-[[[2-[2-(4-acetylpiperazin-1-yl)ethoxy]benzoyl]amino]methyl]-8-(butylcarbamoyl)-6-hydroxy-2,9-dimethyldecan-5-yl]carbamate
• PubChem CID: 57255356
• Molecular Formula: C38H65N5O7
• Molecular Weight: 703.97 g/mol
• Exact Mass: 703.49
• IUPAC Name: tert-butyl N-[(3S,5S,6S,8S)-3-[[[2-[2-(4-acetylpiperazin-1-yl)ethoxy]benzoyl]amino]methyl]-8-(butylcarbamoyl)-6-hydroxy-2,9-dimethyldecan-5-yl]carbamate
• SMILES: CCCCNC(=O)[C@@H](C[C@H](O)[C@H](CC(CNC(=O)c1ccccc1OCCN1CCN(C(C)=O)CC1)C(C)C)NC(=O)OC(C)(C)C)C(C)C
• InChI: InChI=1S/C38H65N5O7/c1-10-11-16-39-36(47)31(27(4)5)24-33(45)32(41-37(48)50-38(7,8)9)23-29(26(2)3)25-40-35(46)30-14-12-13-15-34(30)49-22-21-42-17-19-43(20-18-42)28(6)44/h12-15,26-27,29,31-33,45H,10-11,16-25H2,1-9H3,(H,39,47)(H,40,46)(H,41,48)/t29?,31-,32-,33-/m0/s1
• InChIKey: HPJZUNSLOSKYNR-DJJFYYMISA-N
• XLogP: 4.45
• TPSA: 149.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	703.97
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,5S,6S,8S)-3-[[[2-[2-(4-acetylpiperazin-1-yl)ethoxy]benzoyl]amino]methyl]-8-(butylcarbamoyl)-6-hydroxy-2,9-dimethyldecan-5-yl]carbamate?

The IUPAC name of tert-butyl N-[(3S,5S,6S,8S)-3-[[[2-[2-(4-acetylpiperazin-1-yl)ethoxy]benzoyl]amino]methyl]-8-(butylcarbamoyl)-6-hydroxy-2,9-dimethyldecan-5-yl]carbamate (CID 57255356) is tert-butyl N-[(3S,5S,6S,8S)-3-[[[2-[2-(4-acetylpiperazin-1-yl)ethoxy]benzoyl]amino]methyl]-8-(butylcarbamoyl)-6-hydroxy-2,9-dimethyldecan-5-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3S,5S,6S,8S)-3-[[[2-[2-(4-acetylpiperazin-1-yl)ethoxy]benzoyl]amino]methyl]-8-(butylcarbamoyl)-6-hydroxy-2,9-dimethyldecan-5-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3S,5S,6S,8S)-3-[[[2-[2-(4-acetylpiperazin-1-yl)ethoxy]benzoyl]amino]methyl]-8-(butylcarbamoyl)-6-hydroxy-2,9-dimethyldecan-5-yl]carbamate is CCCCNC(=O)[C@@H](C[C@H](O)[C@H](CC(CNC(=O)c1ccccc1OCCN1CCN(C(C)=O)CC1)C(C)C)NC(=O)OC(C)(C)C)C(C)C.

What is the InChIKey of tert-butyl N-[(3S,5S,6S,8S)-3-[[[2-[2-(4-acetylpiperazin-1-yl)ethoxy]benzoyl]amino]methyl]-8-(butylcarbamoyl)-6-hydroxy-2,9-dimethyldecan-5-yl]carbamate?

The InChIKey is HPJZUNSLOSKYNR-DJJFYYMISA-N. The full InChI is InChI=1S/C38H65N5O7/c1-10-11-16-39-36(47)31(27(4)5)24-33(45)32(41-37(48)50-38(7,8)9)23-29(26(2)3)25-40-35(46)30-14-12-13-15-34(30)49-22-21-42-17-19-43(20-18-42)28(6)44/h12-15,26-27,29,31-33,45H,10-11,16-25H2,1-9H3,(H,39,47)(H,40,46)(H,41,48)/t29?,31-,32-,33-/m0/s1.

What are the key properties of tert-butyl N-[(3S,5S,6S,8S)-3-[[[2-[2-(4-acetylpiperazin-1-yl)ethoxy]benzoyl]amino]methyl]-8-(butylcarbamoyl)-6-hydroxy-2,9-dimethyldecan-5-yl]carbamate?

tert-butyl N-[(3S,5S,6S,8S)-3-[[[2-[2-(4-acetylpiperazin-1-yl)ethoxy]benzoyl]amino]methyl]-8-(butylcarbamoyl)-6-hydroxy-2,9-dimethyldecan-5-yl]carbamate has a molecular weight of 703.97 g/mol, XLogP of 4.45, 19 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3S,5S,6S,8S)-3-[[[2-[2-(4-acetylpiperazin-1-yl)ethoxy]benzoyl]amino]methyl]-8-(butylcarbamoyl)-6-hydroxy-2,9-dimethyldecan-5-yl]carbamate is sourced from PubChem (CID 57255356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).