(2S)-N'-[6-[bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-6-oxohexyl]-2-(8-oxononanoylamino)-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]butanediamide

C43H76N4O23 — CID 146478180

About (2S)-N'-[6-[bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-6-oxohexyl]-2-(8-oxononanoylamino)-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]butanediamide

(2S)-N'-[6-[bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-6-oxohexyl]-2-(8-oxononanoylamino)-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]butanediamide (PubChem CID 146478180) has the molecular formula C43H76N4O23 and a molecular weight of 1017.09 g/mol. Its IUPAC name is (2S)-N'-[6-[bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-6-oxohexyl]-2-(8-oxononanoylamino)-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]butanediamide.

Molecular Properties

• Compound Name: (2S)-N'-[6-[bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-6-oxohexyl]-2-(8-oxononanoylamino)-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]butanediamide
• PubChem CID: 146478180
• Molecular Formula: C43H76N4O23
• Molecular Weight: 1017.09 g/mol
• Exact Mass: 1016.49
• IUPAC Name: (2S)-N'-[6-[bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-6-oxohexyl]-2-(8-oxononanoylamino)-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]butanediamide
• SMILES: CC(=O)CCCCCCC(=O)N[C@@H](CC(=O)NCCCCCC(=O)N(CCO[C@H]1O[C@H](CO)[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)C(=O)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C43H76N4O23/c1-23(51)9-5-2-3-6-10-28(52)46-24(40(64)45-13-16-65-41-37(61)34(58)31(55)25(20-48)68-41)19-29(53)44-12-8-4-7-11-30(54)47(14-17-66-42-38(62)35(59)32(56)26(21-49)69-42)15-18-67-43-39(63)36(60)33(57)27(22-50)70-43/h24-27,31-39,41-43,48-50,55-63H,2-22H2,1H3,(H,44,53)(H,45,64)(H,46,52)/t24-,25+,26+,27+,31+,32+,33+,34-,35-,36-,37-,38-,39-,41-,42-,43-/m0/s1
• InChIKey: XHUUHSBYELPACW-XJKZKXAOSA-N
• XLogP: -7.14
• TPSA: 422.82 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 23
• Rotatable Bonds: 32
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1017.09
LogP ≤ 5	-7.14
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N'-[6-[bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-6-oxohexyl]-2-(8-oxononanoylamino)-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]butanediamide?

The IUPAC name of (2S)-N'-[6-[bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-6-oxohexyl]-2-(8-oxononanoylamino)-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]butanediamide (CID 146478180) is (2S)-N'-[6-[bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-6-oxohexyl]-2-(8-oxononanoylamino)-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]butanediamide.

What is the SMILES notation for (2S)-N'-[6-[bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-6-oxohexyl]-2-(8-oxononanoylamino)-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]butanediamide?

The canonical SMILES for (2S)-N'-[6-[bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-6-oxohexyl]-2-(8-oxononanoylamino)-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]butanediamide is CC(=O)CCCCCCC(=O)N[C@@H](CC(=O)NCCCCCC(=O)N(CCO[C@H]1O[C@H](CO)[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)C(=O)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.

What is the InChIKey of (2S)-N'-[6-[bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-6-oxohexyl]-2-(8-oxononanoylamino)-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]butanediamide?

The InChIKey is XHUUHSBYELPACW-XJKZKXAOSA-N. The full InChI is InChI=1S/C43H76N4O23/c1-23(51)9-5-2-3-6-10-28(52)46-24(40(64)45-13-16-65-41-37(61)34(58)31(55)25(20-48)68-41)19-29(53)44-12-8-4-7-11-30(54)47(14-17-66-42-38(62)35(59)32(56)26(21-49)69-42)15-18-67-43-39(63)36(60)33(57)27(22-50)70-43/h24-27,31-39,41-43,48-50,55-63H,2-22H2,1H3,(H,44,53)(H,45,64)(H,46,52)/t24-,25+,26+,27+,31+,32+,33+,34-,35-,36-,37-,38-,39-,41-,42-,43-/m0/s1.

What are the key properties of (2S)-N'-[6-[bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-6-oxohexyl]-2-(8-oxononanoylamino)-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]butanediamide?

(2S)-N'-[6-[bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-6-oxohexyl]-2-(8-oxononanoylamino)-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]butanediamide has a molecular weight of 1017.09 g/mol, XLogP of -7.14, 32 rotatable bonds, 15 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N'-[6-[bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-6-oxohexyl]-2-(8-oxononanoylamino)-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]butanediamide is sourced from PubChem (CID 146478180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).