(2R)-2-[3-[2-[2-[2-[2-[3-[[(5S)-5-carboxyhexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxotricosanedioic acid;tris((methyldisulfanyl)methane)

C50H98N2O13S6 — CID 158100253

About (2R)-2-[3-[2-[2-[2-[2-[3-[[(5S)-5-carboxyhexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxotricosanedioic acid;tris((methyldisulfanyl)methane)

(2R)-2-[3-[2-[2-[2-[2-[3-[[(5S)-5-carboxyhexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxotricosanedioic acid;tris((methyldisulfanyl)methane) (PubChem CID 158100253) has the molecular formula C50H98N2O13S6 and a molecular weight of 1127.74 g/mol. Its IUPAC name is (2R)-2-[3-[2-[2-[2-[2-[3-[[(5S)-5-carboxyhexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxotricosanedioic acid;tris((methyldisulfanyl)methane).

Molecular Properties

• Compound Name: (2R)-2-[3-[2-[2-[2-[2-[3-[[(5S)-5-carboxyhexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxotricosanedioic acid;tris((methyldisulfanyl)methane)
• PubChem CID: 158100253
• Molecular Formula: C50H98N2O13S6
• Molecular Weight: 1127.74 g/mol
• Exact Mass: 1126.54
• IUPAC Name: (2R)-2-[3-[2-[2-[2-[2-[3-[[(5S)-5-carboxyhexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxotricosanedioic acid;tris((methyldisulfanyl)methane)
• SMILES: CSSC.CSSC.CSSC.C[C@@H](CCCCNC(=O)CCOCCOCCOCCOCCNC(=O)CC[C@H](CC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O
• InChI: InChI=1S/C44H80N2O13.3C2H6S2/c1-37(43(52)53)20-18-19-26-45-41(49)25-28-56-30-32-58-34-35-59-33-31-57-29-27-46-40(48)24-23-38(44(54)55)36-39(47)21-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-22-42(50)51;3*1-3-4-2/h37-38H,2-36H2,1H3,(H,45,49)(H,46,48)(H,50,51)(H,52,53)(H,54,55);3*1-2H3/t37-,38+;;;/m0.../s1
• InChIKey: FPEAKHAAICPXFF-BYQQZPSGSA-N
• XLogP: 12.00
• TPSA: 224.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 49
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1127.74
LogP ≤ 5	12.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[2-[2-[2-[2-[3-[[(5S)-5-carboxyhexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxotricosanedioic acid;tris((methyldisulfanyl)methane)?

The IUPAC name of (2R)-2-[3-[2-[2-[2-[2-[3-[[(5S)-5-carboxyhexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxotricosanedioic acid;tris((methyldisulfanyl)methane) (CID 158100253) is (2R)-2-[3-[2-[2-[2-[2-[3-[[(5S)-5-carboxyhexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxotricosanedioic acid;tris((methyldisulfanyl)methane).

What is the SMILES notation for (2R)-2-[3-[2-[2-[2-[2-[3-[[(5S)-5-carboxyhexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxotricosanedioic acid;tris((methyldisulfanyl)methane)?

The canonical SMILES for (2R)-2-[3-[2-[2-[2-[2-[3-[[(5S)-5-carboxyhexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxotricosanedioic acid;tris((methyldisulfanyl)methane) is CSSC.CSSC.CSSC.C[C@@H](CCCCNC(=O)CCOCCOCCOCCOCCNC(=O)CC[C@H](CC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O.

What is the InChIKey of (2R)-2-[3-[2-[2-[2-[2-[3-[[(5S)-5-carboxyhexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxotricosanedioic acid;tris((methyldisulfanyl)methane)?

The InChIKey is FPEAKHAAICPXFF-BYQQZPSGSA-N. The full InChI is InChI=1S/C44H80N2O13.3C2H6S2/c1-37(43(52)53)20-18-19-26-45-41(49)25-28-56-30-32-58-34-35-59-33-31-57-29-27-46-40(48)24-23-38(44(54)55)36-39(47)21-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-22-42(50)51;3*1-3-4-2/h37-38H,2-36H2,1H3,(H,45,49)(H,46,48)(H,50,51)(H,52,53)(H,54,55);3*1-2H3/t37-,38+;;;/m0.../s1.

What are the key properties of (2R)-2-[3-[2-[2-[2-[2-[3-[[(5S)-5-carboxyhexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxotricosanedioic acid;tris((methyldisulfanyl)methane)?

(2R)-2-[3-[2-[2-[2-[2-[3-[[(5S)-5-carboxyhexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxotricosanedioic acid;tris((methyldisulfanyl)methane) has a molecular weight of 1127.74 g/mol, XLogP of 12.00, 49 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[3-[2-[2-[2-[2-[3-[[(5S)-5-carboxyhexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxotricosanedioic acid;tris((methyldisulfanyl)methane) is sourced from PubChem (CID 158100253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).