N-[3-(methylamino)-2-oxopropyl]-6-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl-[3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]propyl]amino]hexanamide

C27H51N3O12 — CID 122519994

About N-[3-(methylamino)-2-oxopropyl]-6-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl-[3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]propyl]amino]hexanamide

N-[3-(methylamino)-2-oxopropyl]-6-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl-[3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]propyl]amino]hexanamide (PubChem CID 122519994) has the molecular formula C27H51N3O12 and a molecular weight of 609.71 g/mol. Its IUPAC name is N-[3-(methylamino)-2-oxopropyl]-6-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl-[3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]propyl]amino]hexanamide.

Molecular Properties

• Compound Name: N-[3-(methylamino)-2-oxopropyl]-6-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl-[3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]propyl]amino]hexanamide
• PubChem CID: 122519994
• Molecular Formula: C27H51N3O12
• Molecular Weight: 609.71 g/mol
• Exact Mass: 609.35
• IUPAC Name: N-[3-(methylamino)-2-oxopropyl]-6-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl-[3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]propyl]amino]hexanamide
• SMILES: CNCC(=O)CNC(=O)CCCCCN(CCC[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C27H51N3O12/c1-16-21(34)24(37)22(35)18(41-16)7-6-10-30(9-5-3-4-8-20(33)29-14-17(32)13-28-2)11-12-40-27-26(39)25(38)23(36)19(15-31)42-27/h16,18-19,21-28,31,34-39H,3-15H2,1-2H3,(H,29,33)/t16-,18-,19+,21+,22+,23+,24+,25-,26+,27+/m0/s1
• InChIKey: VJWYSNRZHJLCKN-NULFFFNKSA-N
• XLogP: -3.78
• TPSA: 230.74 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	609.71
LogP ≤ 5	-3.78
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(methylamino)-2-oxopropyl]-6-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl-[3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]propyl]amino]hexanamide?

The IUPAC name of N-[3-(methylamino)-2-oxopropyl]-6-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl-[3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]propyl]amino]hexanamide (CID 122519994) is N-[3-(methylamino)-2-oxopropyl]-6-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl-[3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]propyl]amino]hexanamide.

What is the SMILES notation for N-[3-(methylamino)-2-oxopropyl]-6-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl-[3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]propyl]amino]hexanamide?

The canonical SMILES for N-[3-(methylamino)-2-oxopropyl]-6-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl-[3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]propyl]amino]hexanamide is CNCC(=O)CNC(=O)CCCCCN(CCC[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of N-[3-(methylamino)-2-oxopropyl]-6-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl-[3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]propyl]amino]hexanamide?

The InChIKey is VJWYSNRZHJLCKN-NULFFFNKSA-N. The full InChI is InChI=1S/C27H51N3O12/c1-16-21(34)24(37)22(35)18(41-16)7-6-10-30(9-5-3-4-8-20(33)29-14-17(32)13-28-2)11-12-40-27-26(39)25(38)23(36)19(15-31)42-27/h16,18-19,21-28,31,34-39H,3-15H2,1-2H3,(H,29,33)/t16-,18-,19+,21+,22+,23+,24+,25-,26+,27+/m0/s1.

What are the key properties of N-[3-(methylamino)-2-oxopropyl]-6-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl-[3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]propyl]amino]hexanamide?

N-[3-(methylamino)-2-oxopropyl]-6-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl-[3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]propyl]amino]hexanamide has a molecular weight of 609.71 g/mol, XLogP of -3.78, 19 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(methylamino)-2-oxopropyl]-6-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl-[3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]propyl]amino]hexanamide is sourced from PubChem (CID 122519994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).