benzyl N-[6-[bis[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]amino]-6-oxohexyl]carbamate

C32H52N2O15 — CID 171563874

About benzyl N-[6-[bis[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]amino]-6-oxohexyl]carbamate

benzyl N-[6-[bis[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]amino]-6-oxohexyl]carbamate (PubChem CID 171563874) has the molecular formula C32H52N2O15 and a molecular weight of 704.77 g/mol. Its IUPAC name is benzyl N-[6-[bis[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]amino]-6-oxohexyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[6-[bis[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]amino]-6-oxohexyl]carbamate
• PubChem CID: 171563874
• Molecular Formula: C32H52N2O15
• Molecular Weight: 704.77 g/mol
• Exact Mass: 704.34
• IUPAC Name: benzyl N-[6-[bis[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]amino]-6-oxohexyl]carbamate
• SMILES: O=C(NCCCCCC(=O)N(CCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)CCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)OCc1ccccc1
• InChI: InChI=1S/C32H52N2O15/c35-17-21-24(38)26(40)28(42)30(48-21)45-15-7-13-34(14-8-16-46-31-29(43)27(41)25(39)22(18-36)49-31)23(37)11-5-2-6-12-33-32(44)47-19-20-9-3-1-4-10-20/h1,3-4,9-10,21-22,24-31,35-36,38-43H,2,5-8,11-19H2,(H,33,44)/t21-,22-,24-,25-,26+,27+,28+,29+,30+,31+/m1/s1
• InChIKey: MOGGKDQYXYMTJF-FUJKBGOISA-N
• XLogP: -2.29
• TPSA: 257.40 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	704.77
LogP ≤ 5	-2.29
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[6-[bis[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]amino]-6-oxohexyl]carbamate?

The IUPAC name of benzyl N-[6-[bis[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]amino]-6-oxohexyl]carbamate (CID 171563874) is benzyl N-[6-[bis[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]amino]-6-oxohexyl]carbamate.

What is the SMILES notation for benzyl N-[6-[bis[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]amino]-6-oxohexyl]carbamate?

The canonical SMILES for benzyl N-[6-[bis[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]amino]-6-oxohexyl]carbamate is O=C(NCCCCCC(=O)N(CCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)CCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)OCc1ccccc1.

What is the InChIKey of benzyl N-[6-[bis[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]amino]-6-oxohexyl]carbamate?

The InChIKey is MOGGKDQYXYMTJF-FUJKBGOISA-N. The full InChI is InChI=1S/C32H52N2O15/c35-17-21-24(38)26(40)28(42)30(48-21)45-15-7-13-34(14-8-16-46-31-29(43)27(41)25(39)22(18-36)49-31)23(37)11-5-2-6-12-33-32(44)47-19-20-9-3-1-4-10-20/h1,3-4,9-10,21-22,24-31,35-36,38-43H,2,5-8,11-19H2,(H,33,44)/t21-,22-,24-,25-,26+,27+,28+,29+,30+,31+/m1/s1.

What are the key properties of benzyl N-[6-[bis[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]amino]-6-oxohexyl]carbamate?

benzyl N-[6-[bis[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]amino]-6-oxohexyl]carbamate has a molecular weight of 704.77 g/mol, XLogP of -2.29, 20 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[6-[bis[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]amino]-6-oxohexyl]carbamate is sourced from PubChem (CID 171563874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).