(2R,11R)-11-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidine-1-carbonyl]-16-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidin-1-yl]-5,13,16-trioxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexadecanoic acid

C83H112N14O18 — CID 164947073

About (2R,11R)-11-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidine-1-carbonyl]-16-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidin-1-yl]-5,13,16-trioxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexadecanoic acid

(2R,11R)-11-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidine-1-carbonyl]-16-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidin-1-yl]-5,13,16-trioxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexadecanoic acid (PubChem CID 164947073) has the molecular formula C83H112N14O18 and a molecular weight of 1593.89 g/mol. Its IUPAC name is (2R,11R)-11-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidine-1-carbonyl]-16-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidin-1-yl]-5,13,16-trioxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexadecanoic acid.

Molecular Properties

• Compound Name: (2R,11R)-11-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidine-1-carbonyl]-16-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidin-1-yl]-5,13,16-trioxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexadecanoic acid
• PubChem CID: 164947073
• Molecular Formula: C83H112N14O18
• Molecular Weight: 1593.89 g/mol
• Exact Mass: 1592.83
• IUPAC Name: (2R,11R)-11-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidine-1-carbonyl]-16-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidin-1-yl]-5,13,16-trioxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexadecanoic acid
• SMILES: CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(CC2CCN(C(=O)CCC(=O)CC(CCCCCC(=O)CC[C@H](C(=O)O)N3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)C(=O)N3CCC(Cc4ccc(-n5c(C(=O)NCC)nnc5-c5cc(C(C)C)c(O)cc5O)cc4)CC3)CC2)cc1
• InChI: InChI=1S/C83H112N14O18/c1-7-84-80(111)78-88-86-76(65-45-63(52(3)4)68(100)47-70(65)102)96(78)59-18-14-54(15-19-59)42-56-26-30-94(31-27-56)72(104)25-23-62(99)44-58(12-10-9-11-13-61(98)22-24-67(83(114)115)93-40-38-91(50-74(107)108)36-34-90(49-73(105)106)35-37-92(39-41-93)51-75(109)110)82(113)95-32-28-57(29-33-95)43-55-16-20-60(21-17-55)97-77(87-89-79(97)81(112)85-8-2)66-46-64(53(5)6)69(101)48-71(66)103/h14-21,45-48,52-53,56-58,67,100-103H,7-13,22-44,49-51H2,1-6H3,(H,84,111)(H,85,112)(H,105,106)(H,107,108)(H,109,110)(H,114,115)/t58?,67-/m1/s1
• InChIKey: ANUBYLQEXGMDEF-YBRNWOQOSA-N
• XLogP: 7.60
• TPSA: 437.46 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 24
• Rotatable Bonds: 37
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1593.89
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,11R)-11-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidine-1-carbonyl]-16-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidin-1-yl]-5,13,16-trioxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexadecanoic acid?

The IUPAC name of (2R,11R)-11-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidine-1-carbonyl]-16-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidin-1-yl]-5,13,16-trioxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexadecanoic acid (CID 164947073) is (2R,11R)-11-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidine-1-carbonyl]-16-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidin-1-yl]-5,13,16-trioxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexadecanoic acid.

What is the SMILES notation for (2R,11R)-11-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidine-1-carbonyl]-16-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidin-1-yl]-5,13,16-trioxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexadecanoic acid?

The canonical SMILES for (2R,11R)-11-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidine-1-carbonyl]-16-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidin-1-yl]-5,13,16-trioxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexadecanoic acid is CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(CC2CCN(C(=O)CCC(=O)CC(CCCCCC(=O)CC[C@H](C(=O)O)N3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)C(=O)N3CCC(Cc4ccc(-n5c(C(=O)NCC)nnc5-c5cc(C(C)C)c(O)cc5O)cc4)CC3)CC2)cc1.

What is the InChIKey of (2R,11R)-11-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidine-1-carbonyl]-16-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidin-1-yl]-5,13,16-trioxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexadecanoic acid?

The InChIKey is ANUBYLQEXGMDEF-YBRNWOQOSA-N. The full InChI is InChI=1S/C83H112N14O18/c1-7-84-80(111)78-88-86-76(65-45-63(52(3)4)68(100)47-70(65)102)96(78)59-18-14-54(15-19-59)42-56-26-30-94(31-27-56)72(104)25-23-62(99)44-58(12-10-9-11-13-61(98)22-24-67(83(114)115)93-40-38-91(50-74(107)108)36-34-90(49-73(105)106)35-37-92(39-41-93)51-75(109)110)82(113)95-32-28-57(29-33-95)43-55-16-20-60(21-17-55)97-77(87-89-79(97)81(112)85-8-2)66-46-64(53(5)6)69(101)48-71(66)103/h14-21,45-48,52-53,56-58,67,100-103H,7-13,22-44,49-51H2,1-6H3,(H,84,111)(H,85,112)(H,105,106)(H,107,108)(H,109,110)(H,114,115)/t58?,67-/m1/s1.

What are the key properties of (2R,11R)-11-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidine-1-carbonyl]-16-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidin-1-yl]-5,13,16-trioxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexadecanoic acid?

(2R,11R)-11-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidine-1-carbonyl]-16-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidin-1-yl]-5,13,16-trioxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexadecanoic acid has a molecular weight of 1593.89 g/mol, XLogP of 7.60, 37 rotatable bonds, 10 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,11R)-11-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidine-1-carbonyl]-16-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidin-1-yl]-5,13,16-trioxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexadecanoic acid is sourced from PubChem (CID 164947073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).