4-[(12R)-12-carboxy-15-[2-[2-[3-[2-[2-[[(5S)-5-carboxy-5-[[2-[(2R)-3-oxo-2-(phosphanylamino)-3-tritiopropyl]sulfanylacetyl]amino]pentyl]amino]-2-oxoethoxy]ethoxy]-2-oxopropoxy]ethoxy]ethylamino]-10,15-dioxopentadecoxy]benzoic acid

C45H71N4O17PS — CID 159694598

About 4-[(12R)-12-carboxy-15-[2-[2-[3-[2-[2-[[(5S)-5-carboxy-5-[[2-[(2R)-3-oxo-2-(phosphanylamino)-3-tritiopropyl]sulfanylacetyl]amino]pentyl]amino]-2-oxoethoxy]ethoxy]-2-oxopropoxy]ethoxy]ethylamino]-10,15-dioxopentadecoxy]benzoic acid

4-[(12R)-12-carboxy-15-[2-[2-[3-[2-[2-[[(5S)-5-carboxy-5-[[2-[(2R)-3-oxo-2-(phosphanylamino)-3-tritiopropyl]sulfanylacetyl]amino]pentyl]amino]-2-oxoethoxy]ethoxy]-2-oxopropoxy]ethoxy]ethylamino]-10,15-dioxopentadecoxy]benzoic acid (PubChem CID 159694598) has the molecular formula C45H71N4O17PS and a molecular weight of 1005.12 g/mol. Its IUPAC name is 4-[(12R)-12-carboxy-15-[2-[2-[3-[2-[2-[[(5S)-5-carboxy-5-[[2-[(2R)-3-oxo-2-(phosphanylamino)-3-tritiopropyl]sulfanylacetyl]amino]pentyl]amino]-2-oxoethoxy]ethoxy]-2-oxopropoxy]ethoxy]ethylamino]-10,15-dioxopentadecoxy]benzoic acid.

Molecular Properties

• Compound Name: 4-[(12R)-12-carboxy-15-[2-[2-[3-[2-[2-[[(5S)-5-carboxy-5-[[2-[(2R)-3-oxo-2-(phosphanylamino)-3-tritiopropyl]sulfanylacetyl]amino]pentyl]amino]-2-oxoethoxy]ethoxy]-2-oxopropoxy]ethoxy]ethylamino]-10,15-dioxopentadecoxy]benzoic acid
• PubChem CID: 159694598
• Molecular Formula: C45H71N4O17PS
• Molecular Weight: 1005.12 g/mol
• Exact Mass: 1004.44
• IUPAC Name: 4-[(12R)-12-carboxy-15-[2-[2-[3-[2-[2-[[(5S)-5-carboxy-5-[[2-[(2R)-3-oxo-2-(phosphanylamino)-3-tritiopropyl]sulfanylacetyl]amino]pentyl]amino]-2-oxoethoxy]ethoxy]-2-oxopropoxy]ethoxy]ethylamino]-10,15-dioxopentadecoxy]benzoic acid
• SMILES: [3H]C(=O)[C@H](CSCC(=O)N[C@@H](CCCCNC(=O)COCCOCC(=O)COCCOCCNC(=O)CC[C@H](CC(=O)CCCCCCCCCOc1ccc(C(=O)O)cc1)C(=O)O)C(=O)O)NP
• InChI: InChI=1S/C45H71N4O17PS/c50-27-35(49-67)31-68-32-42(55)48-39(45(60)61)11-7-8-18-46-41(54)30-65-25-24-64-29-37(52)28-63-23-22-62-21-19-47-40(53)17-14-34(44(58)59)26-36(51)10-6-4-2-1-3-5-9-20-66-38-15-12-33(13-16-38)43(56)57/h12-13,15-16,27,34-35,39,49H,1-11,14,17-26,28-32,67H2,(H,46,54)(H,47,53)(H,48,55)(H,56,57)(H,58,59)(H,60,61)/t34-,35-,39+/m1/s1/i27T
• InChIKey: PWCHEYJXCGQXMB-WSZCPNFUSA-N
• XLogP: 2.61
• TPSA: 308.59 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 46
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1005.12
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(12R)-12-carboxy-15-[2-[2-[3-[2-[2-[[(5S)-5-carboxy-5-[[2-[(2R)-3-oxo-2-(phosphanylamino)-3-tritiopropyl]sulfanylacetyl]amino]pentyl]amino]-2-oxoethoxy]ethoxy]-2-oxopropoxy]ethoxy]ethylamino]-10,15-dioxopentadecoxy]benzoic acid?

The IUPAC name of 4-[(12R)-12-carboxy-15-[2-[2-[3-[2-[2-[[(5S)-5-carboxy-5-[[2-[(2R)-3-oxo-2-(phosphanylamino)-3-tritiopropyl]sulfanylacetyl]amino]pentyl]amino]-2-oxoethoxy]ethoxy]-2-oxopropoxy]ethoxy]ethylamino]-10,15-dioxopentadecoxy]benzoic acid (CID 159694598) is 4-[(12R)-12-carboxy-15-[2-[2-[3-[2-[2-[[(5S)-5-carboxy-5-[[2-[(2R)-3-oxo-2-(phosphanylamino)-3-tritiopropyl]sulfanylacetyl]amino]pentyl]amino]-2-oxoethoxy]ethoxy]-2-oxopropoxy]ethoxy]ethylamino]-10,15-dioxopentadecoxy]benzoic acid.

What is the SMILES notation for 4-[(12R)-12-carboxy-15-[2-[2-[3-[2-[2-[[(5S)-5-carboxy-5-[[2-[(2R)-3-oxo-2-(phosphanylamino)-3-tritiopropyl]sulfanylacetyl]amino]pentyl]amino]-2-oxoethoxy]ethoxy]-2-oxopropoxy]ethoxy]ethylamino]-10,15-dioxopentadecoxy]benzoic acid?

The canonical SMILES for 4-[(12R)-12-carboxy-15-[2-[2-[3-[2-[2-[[(5S)-5-carboxy-5-[[2-[(2R)-3-oxo-2-(phosphanylamino)-3-tritiopropyl]sulfanylacetyl]amino]pentyl]amino]-2-oxoethoxy]ethoxy]-2-oxopropoxy]ethoxy]ethylamino]-10,15-dioxopentadecoxy]benzoic acid is [3H]C(=O)[C@H](CSCC(=O)N[C@@H](CCCCNC(=O)COCCOCC(=O)COCCOCCNC(=O)CC[C@H](CC(=O)CCCCCCCCCOc1ccc(C(=O)O)cc1)C(=O)O)C(=O)O)NP.

What is the InChIKey of 4-[(12R)-12-carboxy-15-[2-[2-[3-[2-[2-[[(5S)-5-carboxy-5-[[2-[(2R)-3-oxo-2-(phosphanylamino)-3-tritiopropyl]sulfanylacetyl]amino]pentyl]amino]-2-oxoethoxy]ethoxy]-2-oxopropoxy]ethoxy]ethylamino]-10,15-dioxopentadecoxy]benzoic acid?

The InChIKey is PWCHEYJXCGQXMB-WSZCPNFUSA-N. The full InChI is InChI=1S/C45H71N4O17PS/c50-27-35(49-67)31-68-32-42(55)48-39(45(60)61)11-7-8-18-46-41(54)30-65-25-24-64-29-37(52)28-63-23-22-62-21-19-47-40(53)17-14-34(44(58)59)26-36(51)10-6-4-2-1-3-5-9-20-66-38-15-12-33(13-16-38)43(56)57/h12-13,15-16,27,34-35,39,49H,1-11,14,17-26,28-32,67H2,(H,46,54)(H,47,53)(H,48,55)(H,56,57)(H,58,59)(H,60,61)/t34-,35-,39+/m1/s1/i27T.

What are the key properties of 4-[(12R)-12-carboxy-15-[2-[2-[3-[2-[2-[[(5S)-5-carboxy-5-[[2-[(2R)-3-oxo-2-(phosphanylamino)-3-tritiopropyl]sulfanylacetyl]amino]pentyl]amino]-2-oxoethoxy]ethoxy]-2-oxopropoxy]ethoxy]ethylamino]-10,15-dioxopentadecoxy]benzoic acid?

4-[(12R)-12-carboxy-15-[2-[2-[3-[2-[2-[[(5S)-5-carboxy-5-[[2-[(2R)-3-oxo-2-(phosphanylamino)-3-tritiopropyl]sulfanylacetyl]amino]pentyl]amino]-2-oxoethoxy]ethoxy]-2-oxopropoxy]ethoxy]ethylamino]-10,15-dioxopentadecoxy]benzoic acid has a molecular weight of 1005.12 g/mol, XLogP of 2.61, 46 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(12R)-12-carboxy-15-[2-[2-[3-[2-[2-[[(5S)-5-carboxy-5-[[2-[(2R)-3-oxo-2-(phosphanylamino)-3-tritiopropyl]sulfanylacetyl]amino]pentyl]amino]-2-oxoethoxy]ethoxy]-2-oxopropoxy]ethoxy]ethylamino]-10,15-dioxopentadecoxy]benzoic acid is sourced from PubChem (CID 159694598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).