(2R)-2-[3-[2-[2-[(4R)-4-carboxy-7-[[(5S)-5-carboxyhexyl]amino]-2,7-dioxoheptoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxotricosanedioic acid;1,2,4,5,7,8-hexathiaspiro[2.5]octane;molecular hydrogen

C47H82N2O14S6 — CID 159132295

About (2R)-2-[3-[2-[2-[(4R)-4-carboxy-7-[[(5S)-5-carboxyhexyl]amino]-2,7-dioxoheptoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxotricosanedioic acid;1,2,4,5,7,8-hexathiaspiro[2.5]octane;molecular hydrogen

(2R)-2-[3-[2-[2-[(4R)-4-carboxy-7-[[(5S)-5-carboxyhexyl]amino]-2,7-dioxoheptoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxotricosanedioic acid;1,2,4,5,7,8-hexathiaspiro[2.5]octane;molecular hydrogen (PubChem CID 159132295) has the molecular formula C47H82N2O14S6 and a molecular weight of 1091.57 g/mol. Its IUPAC name is (2R)-2-[3-[2-[2-[(4R)-4-carboxy-7-[[(5S)-5-carboxyhexyl]amino]-2,7-dioxoheptoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxotricosanedioic acid;1,2,4,5,7,8-hexathiaspiro[2.5]octane;molecular hydrogen.

Molecular Properties

• Compound Name: (2R)-2-[3-[2-[2-[(4R)-4-carboxy-7-[[(5S)-5-carboxyhexyl]amino]-2,7-dioxoheptoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxotricosanedioic acid;1,2,4,5,7,8-hexathiaspiro[2.5]octane;molecular hydrogen
• PubChem CID: 159132295
• Molecular Formula: C47H82N2O14S6
• Molecular Weight: 1091.57 g/mol
• Exact Mass: 1090.41
• IUPAC Name: (2R)-2-[3-[2-[2-[(4R)-4-carboxy-7-[[(5S)-5-carboxyhexyl]amino]-2,7-dioxoheptoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxotricosanedioic acid;1,2,4,5,7,8-hexathiaspiro[2.5]octane;molecular hydrogen
• SMILES: C1SSC2(SS1)SS2.C[C@@H](CCCCNC(=O)CC[C@H](CC(=O)COCCOCCNC(=O)CCC(CC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)C(=O)O.[H][H]
• InChI: InChI=1S/C45H78N2O14.C2H2S6.H2/c1-35(43(54)55)20-18-19-27-46-40(50)25-24-37(45(58)59)33-39(49)34-61-31-30-60-29-28-47-41(51)26-23-36(44(56)57)32-38(48)21-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-22-42(52)53;1-3-5-2(6-4-1)7-8-2;/h35-37H,2-34H2,1H3,(H,46,50)(H,47,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59);1H2;1H/t35-,36?,37+;;/m0../s1
• InChIKey: KHAXKNKWODAUIO-ZRDLKWMFSA-N
• XLogP: 11.10
• TPSA: 260.00 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 45
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1091.57
LogP ≤ 5	11.10
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[2-[2-[(4R)-4-carboxy-7-[[(5S)-5-carboxyhexyl]amino]-2,7-dioxoheptoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxotricosanedioic acid;1,2,4,5,7,8-hexathiaspiro[2.5]octane;molecular hydrogen?

The IUPAC name of (2R)-2-[3-[2-[2-[(4R)-4-carboxy-7-[[(5S)-5-carboxyhexyl]amino]-2,7-dioxoheptoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxotricosanedioic acid;1,2,4,5,7,8-hexathiaspiro[2.5]octane;molecular hydrogen (CID 159132295) is (2R)-2-[3-[2-[2-[(4R)-4-carboxy-7-[[(5S)-5-carboxyhexyl]amino]-2,7-dioxoheptoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxotricosanedioic acid;1,2,4,5,7,8-hexathiaspiro[2.5]octane;molecular hydrogen.

What is the SMILES notation for (2R)-2-[3-[2-[2-[(4R)-4-carboxy-7-[[(5S)-5-carboxyhexyl]amino]-2,7-dioxoheptoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxotricosanedioic acid;1,2,4,5,7,8-hexathiaspiro[2.5]octane;molecular hydrogen?

The canonical SMILES for (2R)-2-[3-[2-[2-[(4R)-4-carboxy-7-[[(5S)-5-carboxyhexyl]amino]-2,7-dioxoheptoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxotricosanedioic acid;1,2,4,5,7,8-hexathiaspiro[2.5]octane;molecular hydrogen is C1SSC2(SS1)SS2.C[C@@H](CCCCNC(=O)CC[C@H](CC(=O)COCCOCCNC(=O)CCC(CC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)C(=O)O.[H][H].

What is the InChIKey of (2R)-2-[3-[2-[2-[(4R)-4-carboxy-7-[[(5S)-5-carboxyhexyl]amino]-2,7-dioxoheptoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxotricosanedioic acid;1,2,4,5,7,8-hexathiaspiro[2.5]octane;molecular hydrogen?

The InChIKey is KHAXKNKWODAUIO-ZRDLKWMFSA-N. The full InChI is InChI=1S/C45H78N2O14.C2H2S6.H2/c1-35(43(54)55)20-18-19-27-46-40(50)25-24-37(45(58)59)33-39(49)34-61-31-30-60-29-28-47-41(51)26-23-36(44(56)57)32-38(48)21-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-22-42(52)53;1-3-5-2(6-4-1)7-8-2;/h35-37H,2-34H2,1H3,(H,46,50)(H,47,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59);1H2;1H/t35-,36?,37+;;/m0../s1.

What are the key properties of (2R)-2-[3-[2-[2-[(4R)-4-carboxy-7-[[(5S)-5-carboxyhexyl]amino]-2,7-dioxoheptoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxotricosanedioic acid;1,2,4,5,7,8-hexathiaspiro[2.5]octane;molecular hydrogen?

(2R)-2-[3-[2-[2-[(4R)-4-carboxy-7-[[(5S)-5-carboxyhexyl]amino]-2,7-dioxoheptoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxotricosanedioic acid;1,2,4,5,7,8-hexathiaspiro[2.5]octane;molecular hydrogen has a molecular weight of 1091.57 g/mol, XLogP of 11.10, 45 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[3-[2-[2-[(4R)-4-carboxy-7-[[(5S)-5-carboxyhexyl]amino]-2,7-dioxoheptoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxotricosanedioic acid;1,2,4,5,7,8-hexathiaspiro[2.5]octane;molecular hydrogen is sourced from PubChem (CID 159132295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).