(2S)-N-[(2S,3S)-2-[(1S)-1-hydroxy-2-[[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]-3-methylbutyl]amino]-2-oxoethyl]-5-oxooxolan-3-yl]-2-(10-methylundecanoylamino)pentanediamide

C37H56N4O10 — CID 139585001

About (2S)-N-[(2S,3S)-2-[(1S)-1-hydroxy-2-[[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]-3-methylbutyl]amino]-2-oxoethyl]-5-oxooxolan-3-yl]-2-(10-methylundecanoylamino)pentanediamide

(2S)-N-[(2S,3S)-2-[(1S)-1-hydroxy-2-[[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]-3-methylbutyl]amino]-2-oxoethyl]-5-oxooxolan-3-yl]-2-(10-methylundecanoylamino)pentanediamide (PubChem CID 139585001) has the molecular formula C37H56N4O10 and a molecular weight of 716.87 g/mol. Its IUPAC name is (2S)-N-[(2S,3S)-2-[(1S)-1-hydroxy-2-[[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]-3-methylbutyl]amino]-2-oxoethyl]-5-oxooxolan-3-yl]-2-(10-methylundecanoylamino)pentanediamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S,3S)-2-[(1S)-1-hydroxy-2-[[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]-3-methylbutyl]amino]-2-oxoethyl]-5-oxooxolan-3-yl]-2-(10-methylundecanoylamino)pentanediamide
• PubChem CID: 139585001
• Molecular Formula: C37H56N4O10
• Molecular Weight: 716.87 g/mol
• Exact Mass: 716.40
• IUPAC Name: (2S)-N-[(2S,3S)-2-[(1S)-1-hydroxy-2-[[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]-3-methylbutyl]amino]-2-oxoethyl]-5-oxooxolan-3-yl]-2-(10-methylundecanoylamino)pentanediamide
• SMILES: CC(C)CCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H]1CC(=O)O[C@@H]1[C@H](O)C(=O)N[C@@H](CC(C)C)[C@@H]1Cc2cccc(O)c2C(=O)O1
• InChI: InChI=1S/C37H56N4O10/c1-21(2)12-9-7-5-6-8-10-15-30(44)39-24(16-17-29(38)43)35(47)41-26-20-31(45)51-34(26)33(46)36(48)40-25(18-22(3)4)28-19-23-13-11-14-27(42)32(23)37(49)50-28/h11,13-14,21-22,24-26,28,33-34,42,46H,5-10,12,15-20H2,1-4H3,(H2,38,43)(H,39,44)(H,40,48)(H,41,47)/t24-,25-,26-,28-,33-,34-/m0/s1
• InChIKey: ONFSIZSQFFUXFX-UFWSBYILSA-N
• XLogP: 2.69
• TPSA: 223.45 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.87
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,3S)-2-[(1S)-1-hydroxy-2-[[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]-3-methylbutyl]amino]-2-oxoethyl]-5-oxooxolan-3-yl]-2-(10-methylundecanoylamino)pentanediamide?

The IUPAC name of (2S)-N-[(2S,3S)-2-[(1S)-1-hydroxy-2-[[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]-3-methylbutyl]amino]-2-oxoethyl]-5-oxooxolan-3-yl]-2-(10-methylundecanoylamino)pentanediamide (CID 139585001) is (2S)-N-[(2S,3S)-2-[(1S)-1-hydroxy-2-[[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]-3-methylbutyl]amino]-2-oxoethyl]-5-oxooxolan-3-yl]-2-(10-methylundecanoylamino)pentanediamide.

What is the SMILES notation for (2S)-N-[(2S,3S)-2-[(1S)-1-hydroxy-2-[[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]-3-methylbutyl]amino]-2-oxoethyl]-5-oxooxolan-3-yl]-2-(10-methylundecanoylamino)pentanediamide?

The canonical SMILES for (2S)-N-[(2S,3S)-2-[(1S)-1-hydroxy-2-[[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]-3-methylbutyl]amino]-2-oxoethyl]-5-oxooxolan-3-yl]-2-(10-methylundecanoylamino)pentanediamide is CC(C)CCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H]1CC(=O)O[C@@H]1[C@H](O)C(=O)N[C@@H](CC(C)C)[C@@H]1Cc2cccc(O)c2C(=O)O1.

What is the InChIKey of (2S)-N-[(2S,3S)-2-[(1S)-1-hydroxy-2-[[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]-3-methylbutyl]amino]-2-oxoethyl]-5-oxooxolan-3-yl]-2-(10-methylundecanoylamino)pentanediamide?

The InChIKey is ONFSIZSQFFUXFX-UFWSBYILSA-N. The full InChI is InChI=1S/C37H56N4O10/c1-21(2)12-9-7-5-6-8-10-15-30(44)39-24(16-17-29(38)43)35(47)41-26-20-31(45)51-34(26)33(46)36(48)40-25(18-22(3)4)28-19-23-13-11-14-27(42)32(23)37(49)50-28/h11,13-14,21-22,24-26,28,33-34,42,46H,5-10,12,15-20H2,1-4H3,(H2,38,43)(H,39,44)(H,40,48)(H,41,47)/t24-,25-,26-,28-,33-,34-/m0/s1.

What are the key properties of (2S)-N-[(2S,3S)-2-[(1S)-1-hydroxy-2-[[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]-3-methylbutyl]amino]-2-oxoethyl]-5-oxooxolan-3-yl]-2-(10-methylundecanoylamino)pentanediamide?

(2S)-N-[(2S,3S)-2-[(1S)-1-hydroxy-2-[[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]-3-methylbutyl]amino]-2-oxoethyl]-5-oxooxolan-3-yl]-2-(10-methylundecanoylamino)pentanediamide has a molecular weight of 716.87 g/mol, XLogP of 2.69, 21 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S,3S)-2-[(1S)-1-hydroxy-2-[[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]-3-methylbutyl]amino]-2-oxoethyl]-5-oxooxolan-3-yl]-2-(10-methylundecanoylamino)pentanediamide is sourced from PubChem (CID 139585001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).