tert-butyl N-[(3S,5S,6S,8S)-3-[[(2-acetamidobenzoyl)amino]methyl]-8-(butylcarbamoyl)-6-hydroxy-2,9-dimethyldecan-5-yl]carbamate

C32H54N4O6 — CID 57320734

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

tert-butyl N-[(3S,5S,6S,8S)-3-[[(2-acetamidobenzoyl)amino]methyl]-8-(butylcarbamoyl)-6-hydroxy-2,9-dimethyldecan-5-yl]carbamate (PubChem CID 57320734) has the molecular formula C32H54N4O6 and a molecular weight of 590.81 g/mol. Its IUPAC name is tert-butyl N-[(3S,5S,6S,8S)-3-[[(2-acetamidobenzoyl)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-acetamidobenzoyl)amino]methyl]-8-(butylcarbamoyl)-6-hydroxy-2,9-dimethyldecan-5-yl]carbamate
• PubChem CID: 57320734
• Molecular Formula: C32H54N4O6
• Molecular Weight: 590.81 g/mol
• Exact Mass: 590.40
• IUPAC Name: tert-butyl N-[(3S,5S,6S,8S)-3-[[(2-acetamidobenzoyl)amino]methyl]-8-(butylcarbamoyl)-6-hydroxy-2,9-dimethyldecan-5-yl]carbamate
• SMILES: CCCCNC(=O)C(C[C@H](O)[C@H](C[C@H](CNC(=O)c1ccccc1NC(C)=O)C(C)C)NC(=O)OC(C)(C)C)C(C)C
• InChI: InChI=1S/C32H54N4O6/c1-10-11-16-33-30(40)25(21(4)5)18-28(38)27(36-31(41)42-32(7,8)9)17-23(20(2)3)19-34-29(39)24-14-12-13-15-26(24)35-22(6)37/h12-15,20-21,23,25,27-28,38H,10-11,16-19H2,1-9H3,(H,33,40)(H,34,39)(H,35,37)(H,36,41)/t23-,25?,27+,28+/m1/s1
• InChIKey: ZNYAVRHJMSNUMA-IERJNEOLSA-N
• XLogP: 4.87
• TPSA: 145.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.81
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	5
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 tert-butyl N-[(3S,5S,6S,8S)-3-[[(2-acetamidobenzoyl)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-acetamidobenzoyl)amino]methyl]-8-(butylcarbamoyl)-6-hydroxy-2,9-dimethyldecan-5-yl]carbamate (CID 57320734) is tert-butyl N-[(3S,5S,6S,8S)-3-[[(2-acetamidobenzoyl)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-acetamidobenzoyl)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-acetamidobenzoyl)amino]methyl]-8-(butylcarbamoyl)-6-hydroxy-2,9-dimethyldecan-5-yl]carbamate is CCCCNC(=O)C(C[C@H](O)[C@H](C[C@H](CNC(=O)c1ccccc1NC(C)=O)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-acetamidobenzoyl)amino]methyl]-8-(butylcarbamoyl)-6-hydroxy-2,9-dimethyldecan-5-yl]carbamate?

The InChIKey is ZNYAVRHJMSNUMA-IERJNEOLSA-N. The full InChI is InChI=1S/C32H54N4O6/c1-10-11-16-33-30(40)25(21(4)5)18-28(38)27(36-31(41)42-32(7,8)9)17-23(20(2)3)19-34-29(39)24-14-12-13-15-26(24)35-22(6)37/h12-15,20-21,23,25,27-28,38H,10-11,16-19H2,1-9H3,(H,33,40)(H,34,39)(H,35,37)(H,36,41)/t23-,25?,27+,28+/m1/s1.

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

tert-butyl N-[(3S,5S,6S,8S)-3-[[(2-acetamidobenzoyl)amino]methyl]-8-(butylcarbamoyl)-6-hydroxy-2,9-dimethyldecan-5-yl]carbamate has a molecular weight of 590.81 g/mol, XLogP of 4.87, 16 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3S,5S,6S,8S)-3-[[(2-acetamidobenzoyl)amino]methyl]-8-(butylcarbamoyl)-6-hydroxy-2,9-dimethyldecan-5-yl]carbamate is sourced from PubChem (CID 57320734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).