(2S)-N-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-methyl-N'-[2-[2-[2-[2-[2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-[(2S,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]butanediamide

C49H100N4O30 — CID 175637681

About (2S)-N-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-methyl-N'-[2-[2-[2-[2-[2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-[(2S,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]butanediamide

(2S)-N-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-methyl-N'-[2-[2-[2-[2-[2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-[(2S,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]butanediamide (PubChem CID 175637681) has the molecular formula C49H100N4O30 and a molecular weight of 1225.34 g/mol. Its IUPAC name is (2S)-N-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-methyl-N'-[2-[2-[2-[2-[2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-[(2S,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]butanediamide.

Molecular Properties

• Compound Name: (2S)-N-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-methyl-N'-[2-[2-[2-[2-[2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-[(2S,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]butanediamide
• PubChem CID: 175637681
• Molecular Formula: C49H100N4O30
• Molecular Weight: 1225.34 g/mol
• Exact Mass: 1224.64
• IUPAC Name: (2S)-N-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-methyl-N'-[2-[2-[2-[2-[2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-[(2S,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]butanediamide
• SMILES: C[C@@H](CC(=O)NCCOCCOCCOCCOCCN(C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)NCCOCCOCCOCCOCCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
• InChI: InChI=1S/C49H100N4O30/c1-31(49(75)51-3-7-77-11-15-81-19-21-83-17-13-79-9-5-53(25-34(60)43(69)47(73)38(64)29-56)26-35(61)44(70)48(74)39(65)30-57)22-40(66)50-2-6-76-10-14-80-18-20-82-16-12-78-8-4-52(23-32(58)41(67)45(71)36(62)27-54)24-33(59)42(68)46(72)37(63)28-55/h31-39,41-48,54-65,67-74H,2-30H2,1H3,(H,50,66)(H,51,75)/t31-,32-,33-,34-,35-,36-,37+,38+,39+,41-,42+,43+,44+,45-,46+,47+,48+/m0/s1
• InChIKey: RXZAQSACEXTTJQ-GFMGMDRCSA-N
• XLogP: -13.27
• TPSA: 543.12 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 32
• Rotatable Bonds: 57
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1225.34
LogP ≤ 5	-13.27
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-methyl-N'-[2-[2-[2-[2-[2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-[(2S,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]butanediamide?

The IUPAC name of (2S)-N-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-methyl-N'-[2-[2-[2-[2-[2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-[(2S,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]butanediamide (CID 175637681) is (2S)-N-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-methyl-N'-[2-[2-[2-[2-[2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-[(2S,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]butanediamide.

What is the SMILES notation for (2S)-N-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-methyl-N'-[2-[2-[2-[2-[2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-[(2S,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]butanediamide?

The canonical SMILES for (2S)-N-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-methyl-N'-[2-[2-[2-[2-[2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-[(2S,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]butanediamide is C[C@@H](CC(=O)NCCOCCOCCOCCOCCN(C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)NCCOCCOCCOCCOCCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.

What is the InChIKey of (2S)-N-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-methyl-N'-[2-[2-[2-[2-[2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-[(2S,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]butanediamide?

The InChIKey is RXZAQSACEXTTJQ-GFMGMDRCSA-N. The full InChI is InChI=1S/C49H100N4O30/c1-31(49(75)51-3-7-77-11-15-81-19-21-83-17-13-79-9-5-53(25-34(60)43(69)47(73)38(64)29-56)26-35(61)44(70)48(74)39(65)30-57)22-40(66)50-2-6-76-10-14-80-18-20-82-16-12-78-8-4-52(23-32(58)41(67)45(71)36(62)27-54)24-33(59)42(68)46(72)37(63)28-55/h31-39,41-48,54-65,67-74H,2-30H2,1H3,(H,50,66)(H,51,75)/t31-,32-,33-,34-,35-,36-,37+,38+,39+,41-,42+,43+,44+,45-,46+,47+,48+/m0/s1.

What are the key properties of (2S)-N-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-methyl-N'-[2-[2-[2-[2-[2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-[(2S,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]butanediamide?

(2S)-N-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-methyl-N'-[2-[2-[2-[2-[2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-[(2S,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]butanediamide has a molecular weight of 1225.34 g/mol, XLogP of -13.27, 57 rotatable bonds, 22 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-methyl-N'-[2-[2-[2-[2-[2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-[(2S,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]butanediamide is sourced from PubChem (CID 175637681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).