tert-butyl N-[(2S,3R)-2-[(1R,2S,3S,4R,6S)-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxy-4-[[(2S)-2-hydroxypentanoyl]amino]-6-methylcyclohexyl]oxy-6-(4-hydroxybutyl)-3,4-dihydro-2H-pyran-3-yl]carbamate

C33H59N3O12 — CID 162094563

About tert-butyl N-[(2S,3R)-2-[(1R,2S,3S,4R,6S)-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxy-4-[[(2S)-2-hydroxypentanoyl]amino]-6-methylcyclohexyl]oxy-6-(4-hydroxybutyl)-3,4-dihydro-2H-pyran-3-yl]carbamate

tert-butyl N-[(2S,3R)-2-[(1R,2S,3S,4R,6S)-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxy-4-[[(2S)-2-hydroxypentanoyl]amino]-6-methylcyclohexyl]oxy-6-(4-hydroxybutyl)-3,4-dihydro-2H-pyran-3-yl]carbamate (PubChem CID 162094563) has the molecular formula C33H59N3O12 and a molecular weight of 689.84 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R)-2-[(1R,2S,3S,4R,6S)-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxy-4-[[(2S)-2-hydroxypentanoyl]amino]-6-methylcyclohexyl]oxy-6-(4-hydroxybutyl)-3,4-dihydro-2H-pyran-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S,3R)-2-[(1R,2S,3S,4R,6S)-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxy-4-[[(2S)-2-hydroxypentanoyl]amino]-6-methylcyclohexyl]oxy-6-(4-hydroxybutyl)-3,4-dihydro-2H-pyran-3-yl]carbamate
• PubChem CID: 162094563
• Molecular Formula: C33H59N3O12
• Molecular Weight: 689.84 g/mol
• Exact Mass: 689.41
• IUPAC Name: tert-butyl N-[(2S,3R)-2-[(1R,2S,3S,4R,6S)-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxy-4-[[(2S)-2-hydroxypentanoyl]amino]-6-methylcyclohexyl]oxy-6-(4-hydroxybutyl)-3,4-dihydro-2H-pyran-3-yl]carbamate
• SMILES: CCC[C@H](O)C(=O)N[C@@H]1C[C@H](C)[C@@H](O[C@H]2OC(CCCCO)=CC[C@H]2NC(=O)OC(C)(C)C)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@H]1O
• InChI: InChI=1S/C33H59N3O12/c1-8-11-22(38)28(41)35-21-16-18(2)25(23(39)26(21)47-30-24(40)27(34-7)33(6,43)17-44-30)46-29-20(36-31(42)48-32(3,4)5)14-13-19(45-29)12-9-10-15-37/h13,18,20-27,29-30,34,37-40,43H,8-12,14-17H2,1-7H3,(H,35,41)(H,36,42)/t18-,20+,21+,22-,23-,24+,25+,26-,27+,29+,30+,33-/m0/s1
• InChIKey: ZEBKKPPYUJCMPH-IVYVNMAPSA-N
• XLogP: 0.55
• TPSA: 217.53 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	689.84
LogP ≤ 5	0.55
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

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-[(2S,3R)-2-[(1R,2S,3S,4R,6S)-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxy-4-[[(2S)-2-hydroxypentanoyl]amino]-6-methylcyclohexyl]oxy-6-(4-hydroxybutyl)-3,4-dihydro-2H-pyran-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S,3R)-2-[(1R,2S,3S,4R,6S)-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxy-4-[[(2S)-2-hydroxypentanoyl]amino]-6-methylcyclohexyl]oxy-6-(4-hydroxybutyl)-3,4-dihydro-2H-pyran-3-yl]carbamate (CID 162094563) is tert-butyl N-[(2S,3R)-2-[(1R,2S,3S,4R,6S)-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxy-4-[[(2S)-2-hydroxypentanoyl]amino]-6-methylcyclohexyl]oxy-6-(4-hydroxybutyl)-3,4-dihydro-2H-pyran-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S,3R)-2-[(1R,2S,3S,4R,6S)-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxy-4-[[(2S)-2-hydroxypentanoyl]amino]-6-methylcyclohexyl]oxy-6-(4-hydroxybutyl)-3,4-dihydro-2H-pyran-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S,3R)-2-[(1R,2S,3S,4R,6S)-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxy-4-[[(2S)-2-hydroxypentanoyl]amino]-6-methylcyclohexyl]oxy-6-(4-hydroxybutyl)-3,4-dihydro-2H-pyran-3-yl]carbamate is CCC[C@H](O)C(=O)N[C@@H]1C[C@H](C)[C@@H](O[C@H]2OC(CCCCO)=CC[C@H]2NC(=O)OC(C)(C)C)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@H]1O.

What is the InChIKey of tert-butyl N-[(2S,3R)-2-[(1R,2S,3S,4R,6S)-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxy-4-[[(2S)-2-hydroxypentanoyl]amino]-6-methylcyclohexyl]oxy-6-(4-hydroxybutyl)-3,4-dihydro-2H-pyran-3-yl]carbamate?

The InChIKey is ZEBKKPPYUJCMPH-IVYVNMAPSA-N. The full InChI is InChI=1S/C33H59N3O12/c1-8-11-22(38)28(41)35-21-16-18(2)25(23(39)26(21)47-30-24(40)27(34-7)33(6,43)17-44-30)46-29-20(36-31(42)48-32(3,4)5)14-13-19(45-29)12-9-10-15-37/h13,18,20-27,29-30,34,37-40,43H,8-12,14-17H2,1-7H3,(H,35,41)(H,36,42)/t18-,20+,21+,22-,23-,24+,25+,26-,27+,29+,30+,33-/m0/s1.

What are the key properties of tert-butyl N-[(2S,3R)-2-[(1R,2S,3S,4R,6S)-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxy-4-[[(2S)-2-hydroxypentanoyl]amino]-6-methylcyclohexyl]oxy-6-(4-hydroxybutyl)-3,4-dihydro-2H-pyran-3-yl]carbamate?

tert-butyl N-[(2S,3R)-2-[(1R,2S,3S,4R,6S)-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxy-4-[[(2S)-2-hydroxypentanoyl]amino]-6-methylcyclohexyl]oxy-6-(4-hydroxybutyl)-3,4-dihydro-2H-pyran-3-yl]carbamate has a molecular weight of 689.84 g/mol, XLogP of 0.55, 14 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S,3R)-2-[(1R,2S,3S,4R,6S)-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxy-4-[[(2S)-2-hydroxypentanoyl]amino]-6-methylcyclohexyl]oxy-6-(4-hydroxybutyl)-3,4-dihydro-2H-pyran-3-yl]carbamate is sourced from PubChem (CID 162094563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).