(2R,7S)-7-(17-carboxyheptadecanoylamino)-2-[3-[2-[2-[5-[2-[2-[[(1S)-1-carboxy-4-[[(5R)-5-(2-hydroxyacetyl)-10-(1H-imidazol-5-yl)-8-oxodecyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxooctanedioic acid

C62H102N6O21 — CID 160741671

About (2R,7S)-7-(17-carboxyheptadecanoylamino)-2-[3-[2-[2-[5-[2-[2-[[(1S)-1-carboxy-4-[[(5R)-5-(2-hydroxyacetyl)-10-(1H-imidazol-5-yl)-8-oxodecyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxooctanedioic acid

(2R,7S)-7-(17-carboxyheptadecanoylamino)-2-[3-[2-[2-[5-[2-[2-[[(1S)-1-carboxy-4-[[(5R)-5-(2-hydroxyacetyl)-10-(1H-imidazol-5-yl)-8-oxodecyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxooctanedioic acid (PubChem CID 160741671) has the molecular formula C62H102N6O21 and a molecular weight of 1267.52 g/mol. Its IUPAC name is (2R,7S)-7-(17-carboxyheptadecanoylamino)-2-[3-[2-[2-[5-[2-[2-[[(1S)-1-carboxy-4-[[(5R)-5-(2-hydroxyacetyl)-10-(1H-imidazol-5-yl)-8-oxodecyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxooctanedioic acid.

Molecular Properties

• Compound Name: (2R,7S)-7-(17-carboxyheptadecanoylamino)-2-[3-[2-[2-[5-[2-[2-[[(1S)-1-carboxy-4-[[(5R)-5-(2-hydroxyacetyl)-10-(1H-imidazol-5-yl)-8-oxodecyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxooctanedioic acid
• PubChem CID: 160741671
• Molecular Formula: C62H102N6O21
• Molecular Weight: 1267.52 g/mol
• Exact Mass: 1266.71
• IUPAC Name: (2R,7S)-7-(17-carboxyheptadecanoylamino)-2-[3-[2-[2-[5-[2-[2-[[(1S)-1-carboxy-4-[[(5R)-5-(2-hydroxyacetyl)-10-(1H-imidazol-5-yl)-8-oxodecyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxooctanedioic acid
• SMILES: O=C(O)CCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)C[C@@H](CCC(=O)NCCOCCOCC(=O)CCCOCCOCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](CCC(=O)CCc1cnc[nH]1)C(=O)CO)C(=O)O)C(=O)O)C(=O)O
• InChI: InChI=1S/C62H102N6O21/c69-42-54(73)46(22-25-49(70)26-24-48-41-63-45-66-48)18-15-16-32-64-56(75)31-29-53(62(84)85)68-58(77)44-89-39-36-86-34-17-19-51(72)43-88-38-37-87-35-33-65-55(74)30-23-47(60(80)81)40-50(71)27-28-52(61(82)83)67-57(76)20-13-11-9-7-5-3-1-2-4-6-8-10-12-14-21-59(78)79/h41,45-47,52-53,69H,1-40,42-44H2,(H,63,66)(H,64,75)(H,65,74)(H,67,76)(H,68,77)(H,78,79)(H,80,81)(H,82,83)(H,84,85)/t46-,47-,52+,53+/m1/s1
• InChIKey: RVRBHYJRXSQKFE-SJPRSSIHSA-N
• XLogP: 5.15
• TPSA: 419.71 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 18
• Rotatable Bonds: 63
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1267.52
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	10
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,7S)-7-(17-carboxyheptadecanoylamino)-2-[3-[2-[2-[5-[2-[2-[[(1S)-1-carboxy-4-[[(5R)-5-(2-hydroxyacetyl)-10-(1H-imidazol-5-yl)-8-oxodecyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxooctanedioic acid?

The IUPAC name of (2R,7S)-7-(17-carboxyheptadecanoylamino)-2-[3-[2-[2-[5-[2-[2-[[(1S)-1-carboxy-4-[[(5R)-5-(2-hydroxyacetyl)-10-(1H-imidazol-5-yl)-8-oxodecyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxooctanedioic acid (CID 160741671) is (2R,7S)-7-(17-carboxyheptadecanoylamino)-2-[3-[2-[2-[5-[2-[2-[[(1S)-1-carboxy-4-[[(5R)-5-(2-hydroxyacetyl)-10-(1H-imidazol-5-yl)-8-oxodecyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxooctanedioic acid.

What is the SMILES notation for (2R,7S)-7-(17-carboxyheptadecanoylamino)-2-[3-[2-[2-[5-[2-[2-[[(1S)-1-carboxy-4-[[(5R)-5-(2-hydroxyacetyl)-10-(1H-imidazol-5-yl)-8-oxodecyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxooctanedioic acid?

The canonical SMILES for (2R,7S)-7-(17-carboxyheptadecanoylamino)-2-[3-[2-[2-[5-[2-[2-[[(1S)-1-carboxy-4-[[(5R)-5-(2-hydroxyacetyl)-10-(1H-imidazol-5-yl)-8-oxodecyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxooctanedioic acid is O=C(O)CCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)C[C@@H](CCC(=O)NCCOCCOCC(=O)CCCOCCOCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](CCC(=O)CCc1cnc[nH]1)C(=O)CO)C(=O)O)C(=O)O)C(=O)O.

What is the InChIKey of (2R,7S)-7-(17-carboxyheptadecanoylamino)-2-[3-[2-[2-[5-[2-[2-[[(1S)-1-carboxy-4-[[(5R)-5-(2-hydroxyacetyl)-10-(1H-imidazol-5-yl)-8-oxodecyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxooctanedioic acid?

The InChIKey is RVRBHYJRXSQKFE-SJPRSSIHSA-N. The full InChI is InChI=1S/C62H102N6O21/c69-42-54(73)46(22-25-49(70)26-24-48-41-63-45-66-48)18-15-16-32-64-56(75)31-29-53(62(84)85)68-58(77)44-89-39-36-86-34-17-19-51(72)43-88-38-37-87-35-33-65-55(74)30-23-47(60(80)81)40-50(71)27-28-52(61(82)83)67-57(76)20-13-11-9-7-5-3-1-2-4-6-8-10-12-14-21-59(78)79/h41,45-47,52-53,69H,1-40,42-44H2,(H,63,66)(H,64,75)(H,65,74)(H,67,76)(H,68,77)(H,78,79)(H,80,81)(H,82,83)(H,84,85)/t46-,47-,52+,53+/m1/s1.

What are the key properties of (2R,7S)-7-(17-carboxyheptadecanoylamino)-2-[3-[2-[2-[5-[2-[2-[[(1S)-1-carboxy-4-[[(5R)-5-(2-hydroxyacetyl)-10-(1H-imidazol-5-yl)-8-oxodecyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxooctanedioic acid?

(2R,7S)-7-(17-carboxyheptadecanoylamino)-2-[3-[2-[2-[5-[2-[2-[[(1S)-1-carboxy-4-[[(5R)-5-(2-hydroxyacetyl)-10-(1H-imidazol-5-yl)-8-oxodecyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxooctanedioic acid has a molecular weight of 1267.52 g/mol, XLogP of 5.15, 63 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,7S)-7-(17-carboxyheptadecanoylamino)-2-[3-[2-[2-[5-[2-[2-[[(1S)-1-carboxy-4-[[(5R)-5-(2-hydroxyacetyl)-10-(1H-imidazol-5-yl)-8-oxodecyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxooctanedioic acid is sourced from PubChem (CID 160741671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).