2-[4-(carboxymethyl)-10-[2-[2-[2-[2-[2-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-14-oxo-13-oxa-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-7-yl]acetic acid

C52H77N11O15 — CID 164792717

About 2-[4-(carboxymethyl)-10-[2-[2-[2-[2-[2-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-14-oxo-13-oxa-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-7-yl]acetic acid

2-[4-(carboxymethyl)-10-[2-[2-[2-[2-[2-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-14-oxo-13-oxa-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-7-yl]acetic acid (PubChem CID 164792717) has the molecular formula C52H77N11O15 and a molecular weight of 1096.25 g/mol. Its IUPAC name is 2-[4-(carboxymethyl)-10-[2-[2-[2-[2-[2-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-14-oxo-13-oxa-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-7-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-(carboxymethyl)-10-[2-[2-[2-[2-[2-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-14-oxo-13-oxa-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-7-yl]acetic acid
• PubChem CID: 164792717
• Molecular Formula: C52H77N11O15
• Molecular Weight: 1096.25 g/mol
• Exact Mass: 1095.56
• IUPAC Name: 2-[4-(carboxymethyl)-10-[2-[2-[2-[2-[2-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-14-oxo-13-oxa-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-7-yl]acetic acid
• SMILES: CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(CN2CCN(C(=O)CCOCCOCCOCCOCCNC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN4CC(=O)OC4C3)CC2)cc1
• InChI: InChI=1S/C52H77N11O15/c1-4-53-52(73)51-56-55-50(41-29-40(37(2)3)42(64)30-43(41)65)63(51)39-7-5-38(6-8-39)31-57-15-18-61(19-16-57)45(67)9-21-74-23-25-76-27-28-77-26-24-75-22-10-54-44(66)32-60-14-13-58(34-47(68)69)11-12-59(35-48(70)71)17-20-62-36-49(72)78-46(62)33-60/h5-8,29-30,37,46,64-65H,4,9-28,31-36H2,1-3H3,(H,53,73)(H,54,66)(H,68,69)(H,70,71)
• InChIKey: QZSTZPMJOCYGGM-UHFFFAOYSA-N
• XLogP: -0.29
• TPSA: 303.70 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 28
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1096.25
LogP ≤ 5	-0.29
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(carboxymethyl)-10-[2-[2-[2-[2-[2-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-14-oxo-13-oxa-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-7-yl]acetic acid?

The IUPAC name of 2-[4-(carboxymethyl)-10-[2-[2-[2-[2-[2-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-14-oxo-13-oxa-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-7-yl]acetic acid (CID 164792717) is 2-[4-(carboxymethyl)-10-[2-[2-[2-[2-[2-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-14-oxo-13-oxa-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-7-yl]acetic acid.

What is the SMILES notation for 2-[4-(carboxymethyl)-10-[2-[2-[2-[2-[2-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-14-oxo-13-oxa-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-7-yl]acetic acid?

The canonical SMILES for 2-[4-(carboxymethyl)-10-[2-[2-[2-[2-[2-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-14-oxo-13-oxa-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-7-yl]acetic acid is CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(CN2CCN(C(=O)CCOCCOCCOCCOCCNC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN4CC(=O)OC4C3)CC2)cc1.

What is the InChIKey of 2-[4-(carboxymethyl)-10-[2-[2-[2-[2-[2-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-14-oxo-13-oxa-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-7-yl]acetic acid?

The InChIKey is QZSTZPMJOCYGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H77N11O15/c1-4-53-52(73)51-56-55-50(41-29-40(37(2)3)42(64)30-43(41)65)63(51)39-7-5-38(6-8-39)31-57-15-18-61(19-16-57)45(67)9-21-74-23-25-76-27-28-77-26-24-75-22-10-54-44(66)32-60-14-13-58(34-47(68)69)11-12-59(35-48(70)71)17-20-62-36-49(72)78-46(62)33-60/h5-8,29-30,37,46,64-65H,4,9-28,31-36H2,1-3H3,(H,53,73)(H,54,66)(H,68,69)(H,70,71).

What are the key properties of 2-[4-(carboxymethyl)-10-[2-[2-[2-[2-[2-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-14-oxo-13-oxa-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-7-yl]acetic acid?

2-[4-(carboxymethyl)-10-[2-[2-[2-[2-[2-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-14-oxo-13-oxa-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-7-yl]acetic acid has a molecular weight of 1096.25 g/mol, XLogP of -0.29, 28 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(carboxymethyl)-10-[2-[2-[2-[2-[2-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-14-oxo-13-oxa-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-7-yl]acetic acid is sourced from PubChem (CID 164792717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).