(2S)-2-amino-N,N'-bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]pentanediamide

C21H39N3O14 — CID 135337844

About (2S)-2-amino-N,N'-bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]pentanediamide

(2S)-2-amino-N,N'-bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]pentanediamide (PubChem CID 135337844) has the molecular formula C21H39N3O14 and a molecular weight of 557.55 g/mol. Its IUPAC name is (2S)-2-amino-N,N'-bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]pentanediamide.

Molecular Properties

• Compound Name: (2S)-2-amino-N,N'-bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]pentanediamide
• PubChem CID: 135337844
• Molecular Formula: C21H39N3O14
• Molecular Weight: 557.55 g/mol
• Exact Mass: 557.24
• IUPAC Name: (2S)-2-amino-N,N'-bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]pentanediamide
• SMILES: N[C@@H](CCC(=O)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(=O)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C21H39N3O14/c22-9(19(34)24-4-6-36-21-18(33)16(31)14(29)11(8-26)38-21)1-2-12(27)23-3-5-35-20-17(32)15(30)13(28)10(7-25)37-20/h9-11,13-18,20-21,25-26,28-33H,1-8,22H2,(H,23,27)(H,24,34)/t9-,10+,11+,13+,14+,15-,16-,17-,18-,20-,21-/m0/s1
• InChIKey: WZHNOMMTCPZFKA-ISLFRMLLSA-N
• XLogP: -7.04
• TPSA: 282.98 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	557.55
LogP ≤ 5	-7.04
H-Bond Donors ≤ 5	11
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 (2S)-2-amino-N,N'-bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]pentanediamide?

The IUPAC name of (2S)-2-amino-N,N'-bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]pentanediamide (CID 135337844) is (2S)-2-amino-N,N'-bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]pentanediamide.

What is the SMILES notation for (2S)-2-amino-N,N'-bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]pentanediamide?

The canonical SMILES for (2S)-2-amino-N,N'-bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]pentanediamide is N[C@@H](CCC(=O)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(=O)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.

What is the InChIKey of (2S)-2-amino-N,N'-bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]pentanediamide?

The InChIKey is WZHNOMMTCPZFKA-ISLFRMLLSA-N. The full InChI is InChI=1S/C21H39N3O14/c22-9(19(34)24-4-6-36-21-18(33)16(31)14(29)11(8-26)38-21)1-2-12(27)23-3-5-35-20-17(32)15(30)13(28)10(7-25)37-20/h9-11,13-18,20-21,25-26,28-33H,1-8,22H2,(H,23,27)(H,24,34)/t9-,10+,11+,13+,14+,15-,16-,17-,18-,20-,21-/m0/s1.

What are the key properties of (2S)-2-amino-N,N'-bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]pentanediamide?

(2S)-2-amino-N,N'-bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]pentanediamide has a molecular weight of 557.55 g/mol, XLogP of -7.04, 14 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N,N'-bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]pentanediamide is sourced from PubChem (CID 135337844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).