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

C61H100N6O21 — CID 159296964

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

(2R,7S)-2-[3-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[[(5R)-5-carboxy-10-(1H-imidazol-5-yl)-8-oxodecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-3-oxopropyl]-7-(17-carboxyheptadecanoylamino)-4-oxooctanedioic acid (PubChem CID 159296964) has the molecular formula C61H100N6O21 and a molecular weight of 1253.49 g/mol. Its IUPAC name is (2R,7S)-2-[3-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[[(5R)-5-carboxy-10-(1H-imidazol-5-yl)-8-oxodecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-3-oxopropyl]-7-(17-carboxyheptadecanoylamino)-4-oxooctanedioic acid.

Molecular Properties

• Compound Name: (2R,7S)-2-[3-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[[(5R)-5-carboxy-10-(1H-imidazol-5-yl)-8-oxodecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-3-oxopropyl]-7-(17-carboxyheptadecanoylamino)-4-oxooctanedioic acid
• PubChem CID: 159296964
• Molecular Formula: C61H100N6O21
• Molecular Weight: 1253.49 g/mol
• Exact Mass: 1252.69
• IUPAC Name: (2R,7S)-2-[3-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[[(5R)-5-carboxy-10-(1H-imidazol-5-yl)-8-oxodecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-3-oxopropyl]-7-(17-carboxyheptadecanoylamino)-4-oxooctanedioic acid
• SMILES: O=C(O)CCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)C[C@@H](CCC(=O)N[C@@H](CCC(=O)CCCOCCOCC(=O)NCCOCCOCC(=O)NCCCC[C@H](CCC(=O)CCc1cnc[nH]1)C(=O)O)C(=O)O)C(=O)O)C(=O)O
• InChI: InChI=1S/C61H100N6O21/c68-48(19-17-34-85-36-38-87-43-56(74)64-33-35-86-37-39-88-42-55(73)63-32-16-15-18-45(58(77)78)22-25-49(69)26-24-47-41-62-44-65-47)27-29-51(60(81)82)67-54(72)31-23-46(59(79)80)40-50(70)28-30-52(61(83)84)66-53(71)20-13-11-9-7-5-3-1-2-4-6-8-10-12-14-21-57(75)76/h41,44-46,51-52H,1-40,42-43H2,(H,62,65)(H,63,73)(H,64,74)(H,66,71)(H,67,72)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,83,84)/t45-,46-,51+,52+/m1/s1
• InChIKey: LAVQTYIXOMBZHV-JXISWUAZSA-N
• XLogP: 5.68
• TPSA: 419.71 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 17
• Rotatable Bonds: 62
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1253.49
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2R,7S)-2-[3-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[[(5R)-5-carboxy-10-(1H-imidazol-5-yl)-8-oxodecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-3-oxopropyl]-7-(17-carboxyheptadecanoylamino)-4-oxooctanedioic acid (CID 159296964) is (2R,7S)-2-[3-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[[(5R)-5-carboxy-10-(1H-imidazol-5-yl)-8-oxodecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-3-oxopropyl]-7-(17-carboxyheptadecanoylamino)-4-oxooctanedioic acid.

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

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

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

The InChIKey is LAVQTYIXOMBZHV-JXISWUAZSA-N. The full InChI is InChI=1S/C61H100N6O21/c68-48(19-17-34-85-36-38-87-43-56(74)64-33-35-86-37-39-88-42-55(73)63-32-16-15-18-45(58(77)78)22-25-49(69)26-24-47-41-62-44-65-47)27-29-51(60(81)82)67-54(72)31-23-46(59(79)80)40-50(70)28-30-52(61(83)84)66-53(71)20-13-11-9-7-5-3-1-2-4-6-8-10-12-14-21-57(75)76/h41,44-46,51-52H,1-40,42-43H2,(H,62,65)(H,63,73)(H,64,74)(H,66,71)(H,67,72)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,83,84)/t45-,46-,51+,52+/m1/s1.

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

(2R,7S)-2-[3-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[[(5R)-5-carboxy-10-(1H-imidazol-5-yl)-8-oxodecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-3-oxopropyl]-7-(17-carboxyheptadecanoylamino)-4-oxooctanedioic acid has a molecular weight of 1253.49 g/mol, XLogP of 5.68, 62 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,7S)-2-[3-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[[(5R)-5-carboxy-10-(1H-imidazol-5-yl)-8-oxodecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-3-oxopropyl]-7-(17-carboxyheptadecanoylamino)-4-oxooctanedioic acid is sourced from PubChem (CID 159296964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).