(2R,7R)-2-[3-[2-[2-[2-[2-[2-[2-[[(1R)-1-carboxy-5-[[2-[(5S)-5-carboxy-6-hydroxy-2-methyl-3-oxohexyl]sulfanylacetyl]amino]pentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-(19-carboxynonadecanoylamino)-4-oxooctanedioic acid

C59H101N5O22S — CID 162202128

About (2R,7R)-2-[3-[2-[2-[2-[2-[2-[2-[[(1R)-1-carboxy-5-[[2-[(5S)-5-carboxy-6-hydroxy-2-methyl-3-oxohexyl]sulfanylacetyl]amino]pentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-(19-carboxynonadecanoylamino)-4-oxooctanedioic acid

(2R,7R)-2-[3-[2-[2-[2-[2-[2-[2-[[(1R)-1-carboxy-5-[[2-[(5S)-5-carboxy-6-hydroxy-2-methyl-3-oxohexyl]sulfanylacetyl]amino]pentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-(19-carboxynonadecanoylamino)-4-oxooctanedioic acid (PubChem CID 162202128) has the molecular formula C59H101N5O22S and a molecular weight of 1264.54 g/mol. Its IUPAC name is (2R,7R)-2-[3-[2-[2-[2-[2-[2-[2-[[(1R)-1-carboxy-5-[[2-[(5S)-5-carboxy-6-hydroxy-2-methyl-3-oxohexyl]sulfanylacetyl]amino]pentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-(19-carboxynonadecanoylamino)-4-oxooctanedioic acid.

Molecular Properties

• Compound Name: (2R,7R)-2-[3-[2-[2-[2-[2-[2-[2-[[(1R)-1-carboxy-5-[[2-[(5S)-5-carboxy-6-hydroxy-2-methyl-3-oxohexyl]sulfanylacetyl]amino]pentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-(19-carboxynonadecanoylamino)-4-oxooctanedioic acid
• PubChem CID: 162202128
• Molecular Formula: C59H101N5O22S
• Molecular Weight: 1264.54 g/mol
• Exact Mass: 1263.67
• IUPAC Name: (2R,7R)-2-[3-[2-[2-[2-[2-[2-[2-[[(1R)-1-carboxy-5-[[2-[(5S)-5-carboxy-6-hydroxy-2-methyl-3-oxohexyl]sulfanylacetyl]amino]pentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-(19-carboxynonadecanoylamino)-4-oxooctanedioic acid
• SMILES: CC(CSCC(=O)NCCCC[C@@H](NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](CC(=O)CC[C@@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)C[C@@H](CO)C(=O)O
• InChI: InChI=1S/C59H101N5O22S/c1-43(49(67)37-45(38-65)57(77)78)41-87-42-54(72)60-27-19-18-20-47(58(79)80)64-53(71)40-86-35-33-84-31-29-62-52(70)39-85-34-32-83-30-28-61-50(68)26-23-44(56(75)76)36-46(66)24-25-48(59(81)82)63-51(69)21-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-22-55(73)74/h43-45,47-48,65H,2-42H2,1H3,(H,60,72)(H,61,68)(H,62,70)(H,63,69)(H,64,71)(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)/t43?,44-,45+,47-,48-/m1/s1
• InChIKey: GGCSZDJGQDNDNT-LTSAAFSSSA-N
• XLogP: 4.06
• TPSA: 423.29 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 18
• Rotatable Bonds: 62
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1264.54
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,7R)-2-[3-[2-[2-[2-[2-[2-[2-[[(1R)-1-carboxy-5-[[2-[(5S)-5-carboxy-6-hydroxy-2-methyl-3-oxohexyl]sulfanylacetyl]amino]pentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-(19-carboxynonadecanoylamino)-4-oxooctanedioic acid?

The IUPAC name of (2R,7R)-2-[3-[2-[2-[2-[2-[2-[2-[[(1R)-1-carboxy-5-[[2-[(5S)-5-carboxy-6-hydroxy-2-methyl-3-oxohexyl]sulfanylacetyl]amino]pentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-(19-carboxynonadecanoylamino)-4-oxooctanedioic acid (CID 162202128) is (2R,7R)-2-[3-[2-[2-[2-[2-[2-[2-[[(1R)-1-carboxy-5-[[2-[(5S)-5-carboxy-6-hydroxy-2-methyl-3-oxohexyl]sulfanylacetyl]amino]pentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-(19-carboxynonadecanoylamino)-4-oxooctanedioic acid.

What is the SMILES notation for (2R,7R)-2-[3-[2-[2-[2-[2-[2-[2-[[(1R)-1-carboxy-5-[[2-[(5S)-5-carboxy-6-hydroxy-2-methyl-3-oxohexyl]sulfanylacetyl]amino]pentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-(19-carboxynonadecanoylamino)-4-oxooctanedioic acid?

The canonical SMILES for (2R,7R)-2-[3-[2-[2-[2-[2-[2-[2-[[(1R)-1-carboxy-5-[[2-[(5S)-5-carboxy-6-hydroxy-2-methyl-3-oxohexyl]sulfanylacetyl]amino]pentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-(19-carboxynonadecanoylamino)-4-oxooctanedioic acid is CC(CSCC(=O)NCCCC[C@@H](NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](CC(=O)CC[C@@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)C[C@@H](CO)C(=O)O.

What is the InChIKey of (2R,7R)-2-[3-[2-[2-[2-[2-[2-[2-[[(1R)-1-carboxy-5-[[2-[(5S)-5-carboxy-6-hydroxy-2-methyl-3-oxohexyl]sulfanylacetyl]amino]pentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-(19-carboxynonadecanoylamino)-4-oxooctanedioic acid?

The InChIKey is GGCSZDJGQDNDNT-LTSAAFSSSA-N. The full InChI is InChI=1S/C59H101N5O22S/c1-43(49(67)37-45(38-65)57(77)78)41-87-42-54(72)60-27-19-18-20-47(58(79)80)64-53(71)40-86-35-33-84-31-29-62-52(70)39-85-34-32-83-30-28-61-50(68)26-23-44(56(75)76)36-46(66)24-25-48(59(81)82)63-51(69)21-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-22-55(73)74/h43-45,47-48,65H,2-42H2,1H3,(H,60,72)(H,61,68)(H,62,70)(H,63,69)(H,64,71)(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)/t43?,44-,45+,47-,48-/m1/s1.

What are the key properties of (2R,7R)-2-[3-[2-[2-[2-[2-[2-[2-[[(1R)-1-carboxy-5-[[2-[(5S)-5-carboxy-6-hydroxy-2-methyl-3-oxohexyl]sulfanylacetyl]amino]pentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-(19-carboxynonadecanoylamino)-4-oxooctanedioic acid?

(2R,7R)-2-[3-[2-[2-[2-[2-[2-[2-[[(1R)-1-carboxy-5-[[2-[(5S)-5-carboxy-6-hydroxy-2-methyl-3-oxohexyl]sulfanylacetyl]amino]pentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-(19-carboxynonadecanoylamino)-4-oxooctanedioic acid has a molecular weight of 1264.54 g/mol, XLogP of 4.06, 62 rotatable bonds, 11 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,7R)-2-[3-[2-[2-[2-[2-[2-[2-[[(1R)-1-carboxy-5-[[2-[(5S)-5-carboxy-6-hydroxy-2-methyl-3-oxohexyl]sulfanylacetyl]amino]pentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-(19-carboxynonadecanoylamino)-4-oxooctanedioic acid is sourced from PubChem (CID 162202128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).