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

C31H51N3O6 — CID 87931390

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

tert-butyl N-[(3S,5S,6S,8S)-8-(butylcarbamoyl)-3-[[(2-formylbenzoyl)amino]methyl]-6-hydroxy-2,9-dimethyldecan-5-yl]carbamate (PubChem CID 87931390) has the molecular formula C31H51N3O6 and a molecular weight of 561.76 g/mol. Its IUPAC name is tert-butyl N-[(3S,5S,6S,8S)-8-(butylcarbamoyl)-3-[[(2-formylbenzoyl)amino]methyl]-6-hydroxy-2,9-dimethyldecan-5-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3S,5S,6S,8S)-8-(butylcarbamoyl)-3-[[(2-formylbenzoyl)amino]methyl]-6-hydroxy-2,9-dimethyldecan-5-yl]carbamate
• PubChem CID: 87931390
• Molecular Formula: C31H51N3O6
• Molecular Weight: 561.76 g/mol
• Exact Mass: 561.38
• IUPAC Name: tert-butyl N-[(3S,5S,6S,8S)-8-(butylcarbamoyl)-3-[[(2-formylbenzoyl)amino]methyl]-6-hydroxy-2,9-dimethyldecan-5-yl]carbamate
• SMILES: CCCCNC(=O)C(C[C@H](O)[C@H](C[C@H](CNC(=O)c1ccccc1C=O)C(C)C)NC(=O)OC(C)(C)C)C(C)C
• InChI: InChI=1S/C31H51N3O6/c1-9-10-15-32-29(38)25(21(4)5)17-27(36)26(34-30(39)40-31(6,7)8)16-23(20(2)3)18-33-28(37)24-14-12-11-13-22(24)19-35/h11-14,19-21,23,25-27,36H,9-10,15-18H2,1-8H3,(H,32,38)(H,33,37)(H,34,39)/t23-,25?,26+,27+/m1/s1
• InChIKey: DRQLRSFMKZIGJH-YAKXMBEYSA-N
• XLogP: 4.72
• TPSA: 133.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.76
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[(3S,5S,6S,8S)-8-(butylcarbamoyl)-3-[[(2-formylbenzoyl)amino]methyl]-6-hydroxy-2,9-dimethyldecan-5-yl]carbamate (CID 87931390) is tert-butyl N-[(3S,5S,6S,8S)-8-(butylcarbamoyl)-3-[[(2-formylbenzoyl)amino]methyl]-6-hydroxy-2,9-dimethyldecan-5-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[(3S,5S,6S,8S)-8-(butylcarbamoyl)-3-[[(2-formylbenzoyl)amino]methyl]-6-hydroxy-2,9-dimethyldecan-5-yl]carbamate is CCCCNC(=O)C(C[C@H](O)[C@H](C[C@H](CNC(=O)c1ccccc1C=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)-8-(butylcarbamoyl)-3-[[(2-formylbenzoyl)amino]methyl]-6-hydroxy-2,9-dimethyldecan-5-yl]carbamate?

The InChIKey is DRQLRSFMKZIGJH-YAKXMBEYSA-N. The full InChI is InChI=1S/C31H51N3O6/c1-9-10-15-32-29(38)25(21(4)5)17-27(36)26(34-30(39)40-31(6,7)8)16-23(20(2)3)18-33-28(37)24-14-12-11-13-22(24)19-35/h11-14,19-21,23,25-27,36H,9-10,15-18H2,1-8H3,(H,32,38)(H,33,37)(H,34,39)/t23-,25?,26+,27+/m1/s1.

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

tert-butyl N-[(3S,5S,6S,8S)-8-(butylcarbamoyl)-3-[[(2-formylbenzoyl)amino]methyl]-6-hydroxy-2,9-dimethyldecan-5-yl]carbamate has a molecular weight of 561.76 g/mol, XLogP of 4.72, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3S,5S,6S,8S)-8-(butylcarbamoyl)-3-[[(2-formylbenzoyl)amino]methyl]-6-hydroxy-2,9-dimethyldecan-5-yl]carbamate is sourced from PubChem (CID 87931390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).