tert-butyl N-[(2S)-1-[[(2R)-1,1-dihydroxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C28H50N2O5S — CID 146359020

About tert-butyl N-[(2S)-1-[[(2R)-1,1-dihydroxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(2R)-1,1-dihydroxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 146359020) has the molecular formula C28H50N2O5S and a molecular weight of 526.78 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2R)-1,1-dihydroxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[(2R)-1,1-dihydroxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 146359020
• Molecular Formula: C28H50N2O5S
• Molecular Weight: 526.78 g/mol
• Exact Mass: 526.34
• IUPAC Name: tert-butyl N-[(2S)-1-[[(2R)-1,1-dihydroxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CSC[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(O)O
• InChI: InChI=1S/C28H50N2O5S/c1-19(2)12-10-13-21(5)14-11-15-22(6)16-17-36-18-23(26(32)33)29-25(31)24(20(3)4)30-27(34)35-28(7,8)9/h12,14,16,20,23-24,26,32-33H,10-11,13,15,17-18H2,1-9H3,(H,29,31)(H,30,34)/b21-14+,22-16+/t23-,24-/m0/s1
• InChIKey: WOASQTAXQFSLRM-IBHFAOMJSA-N
• XLogP: 5.48
• TPSA: 107.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.78
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2R)-1,1-dihydroxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[(2R)-1,1-dihydroxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 146359020) is tert-butyl N-[(2S)-1-[[(2R)-1,1-dihydroxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2R)-1,1-dihydroxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[(2R)-1,1-dihydroxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)=CCC/C(C)=C/CC/C(C)=C/CSC[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(O)O.

What is the InChIKey of tert-butyl N-[(2S)-1-[[(2R)-1,1-dihydroxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is WOASQTAXQFSLRM-IBHFAOMJSA-N. The full InChI is InChI=1S/C28H50N2O5S/c1-19(2)12-10-13-21(5)14-11-15-22(6)16-17-36-18-23(26(32)33)29-25(31)24(20(3)4)30-27(34)35-28(7,8)9/h12,14,16,20,23-24,26,32-33H,10-11,13,15,17-18H2,1-9H3,(H,29,31)(H,30,34)/b21-14+,22-16+/t23-,24-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[(2R)-1,1-dihydroxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[[(2R)-1,1-dihydroxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 526.78 g/mol, XLogP of 5.48, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[(2R)-1,1-dihydroxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 146359020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).