4-[13-[2-[2-[2-[2-[2-[[1-carboxy-4-[[(9S)-5-carboxy-9-(methylamino)-8-oxododecyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-10-oxotridecoxy]benzoic acid

C49H80N4O16 — CID 123194629

About 4-[13-[2-[2-[2-[2-[2-[[1-carboxy-4-[[(9S)-5-carboxy-9-(methylamino)-8-oxododecyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-10-oxotridecoxy]benzoic acid

4-[13-[2-[2-[2-[2-[2-[[1-carboxy-4-[[(9S)-5-carboxy-9-(methylamino)-8-oxododecyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-10-oxotridecoxy]benzoic acid (PubChem CID 123194629) has the molecular formula C49H80N4O16 and a molecular weight of 981.19 g/mol. Its IUPAC name is 4-[13-[2-[2-[2-[2-[2-[[1-carboxy-4-[[(9S)-5-carboxy-9-(methylamino)-8-oxododecyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-10-oxotridecoxy]benzoic acid.

Molecular Properties

• Compound Name: 4-[13-[2-[2-[2-[2-[2-[[1-carboxy-4-[[(9S)-5-carboxy-9-(methylamino)-8-oxododecyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-10-oxotridecoxy]benzoic acid
• PubChem CID: 123194629
• Molecular Formula: C49H80N4O16
• Molecular Weight: 981.19 g/mol
• Exact Mass: 980.56
• IUPAC Name: 4-[13-[2-[2-[2-[2-[2-[[1-carboxy-4-[[(9S)-5-carboxy-9-(methylamino)-8-oxododecyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-10-oxotridecoxy]benzoic acid
• SMILES: CCC[C@H](NC)C(=O)CCC(CCCCNC(=O)CCC(NC(=O)COCCOCCNC(=O)COCCOCCCC(=O)CCCCCCCCCOc1ccc(C(=O)O)cc1)C(=O)O)C(=O)O
• InChI: InChI=1S/C49H80N4O16/c1-3-14-41(50-2)43(55)24-20-37(47(59)60)15-10-11-26-51-44(56)25-23-42(49(63)64)53-46(58)36-68-34-32-66-30-27-52-45(57)35-67-33-31-65-28-13-17-39(54)16-9-7-5-4-6-8-12-29-69-40-21-18-38(19-22-40)48(61)62/h18-19,21-22,37,41-42,50H,3-17,20,23-36H2,1-2H3,(H,51,56)(H,52,57)(H,53,58)(H,59,60)(H,61,62)(H,63,64)/t37?,41-,42?/m0/s1
• InChIKey: NGERNSFNYVMERF-VWGDTWBOSA-N
• XLogP: 4.49
• TPSA: 291.52 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 47
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	981.19
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[13-[2-[2-[2-[2-[2-[[1-carboxy-4-[[(9S)-5-carboxy-9-(methylamino)-8-oxododecyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-10-oxotridecoxy]benzoic acid?

The IUPAC name of 4-[13-[2-[2-[2-[2-[2-[[1-carboxy-4-[[(9S)-5-carboxy-9-(methylamino)-8-oxododecyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-10-oxotridecoxy]benzoic acid (CID 123194629) is 4-[13-[2-[2-[2-[2-[2-[[1-carboxy-4-[[(9S)-5-carboxy-9-(methylamino)-8-oxododecyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-10-oxotridecoxy]benzoic acid.

What is the SMILES notation for 4-[13-[2-[2-[2-[2-[2-[[1-carboxy-4-[[(9S)-5-carboxy-9-(methylamino)-8-oxododecyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-10-oxotridecoxy]benzoic acid?

The canonical SMILES for 4-[13-[2-[2-[2-[2-[2-[[1-carboxy-4-[[(9S)-5-carboxy-9-(methylamino)-8-oxododecyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-10-oxotridecoxy]benzoic acid is CCC[C@H](NC)C(=O)CCC(CCCCNC(=O)CCC(NC(=O)COCCOCCNC(=O)COCCOCCCC(=O)CCCCCCCCCOc1ccc(C(=O)O)cc1)C(=O)O)C(=O)O.

What is the InChIKey of 4-[13-[2-[2-[2-[2-[2-[[1-carboxy-4-[[(9S)-5-carboxy-9-(methylamino)-8-oxododecyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-10-oxotridecoxy]benzoic acid?

The InChIKey is NGERNSFNYVMERF-VWGDTWBOSA-N. The full InChI is InChI=1S/C49H80N4O16/c1-3-14-41(50-2)43(55)24-20-37(47(59)60)15-10-11-26-51-44(56)25-23-42(49(63)64)53-46(58)36-68-34-32-66-30-27-52-45(57)35-67-33-31-65-28-13-17-39(54)16-9-7-5-4-6-8-12-29-69-40-21-18-38(19-22-40)48(61)62/h18-19,21-22,37,41-42,50H,3-17,20,23-36H2,1-2H3,(H,51,56)(H,52,57)(H,53,58)(H,59,60)(H,61,62)(H,63,64)/t37?,41-,42?/m0/s1.

What are the key properties of 4-[13-[2-[2-[2-[2-[2-[[1-carboxy-4-[[(9S)-5-carboxy-9-(methylamino)-8-oxododecyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-10-oxotridecoxy]benzoic acid?

4-[13-[2-[2-[2-[2-[2-[[1-carboxy-4-[[(9S)-5-carboxy-9-(methylamino)-8-oxododecyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-10-oxotridecoxy]benzoic acid has a molecular weight of 981.19 g/mol, XLogP of 4.49, 47 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[13-[2-[2-[2-[2-[2-[[1-carboxy-4-[[(9S)-5-carboxy-9-(methylamino)-8-oxododecyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-10-oxotridecoxy]benzoic acid is sourced from PubChem (CID 123194629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).