(2R)-5-[[(2R)-1-[[(2S)-1-[2-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methylamino]ethylamino]-1-oxopropan-2-yl]amino]-4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1,4-dioxobutan-2-yl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid

C74H100N18O18 — CID 167106784

About (2R)-5-[[(2R)-1-[[(2S)-1-[2-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methylamino]ethylamino]-1-oxopropan-2-yl]amino]-4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1,4-dioxobutan-2-yl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid

(2R)-5-[[(2R)-1-[[(2S)-1-[2-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methylamino]ethylamino]-1-oxopropan-2-yl]amino]-4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1,4-dioxobutan-2-yl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid (PubChem CID 167106784) has the molecular formula C74H100N18O18 and a molecular weight of 1529.72 g/mol. Its IUPAC name is (2R)-5-[[(2R)-1-[[(2S)-1-[2-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methylamino]ethylamino]-1-oxopropan-2-yl]amino]-4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1,4-dioxobutan-2-yl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid.

Molecular Properties

• Compound Name: (2R)-5-[[(2R)-1-[[(2S)-1-[2-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methylamino]ethylamino]-1-oxopropan-2-yl]amino]-4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1,4-dioxobutan-2-yl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
• PubChem CID: 167106784
• Molecular Formula: C74H100N18O18
• Molecular Weight: 1529.72 g/mol
• Exact Mass: 1528.75
• IUPAC Name: (2R)-5-[[(2R)-1-[[(2S)-1-[2-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methylamino]ethylamino]-1-oxopropan-2-yl]amino]-4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1,4-dioxobutan-2-yl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
• SMILES: CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(CNCCNC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)N2CCN(Cc3ccc(-n4c(C(=O)NCC)nnc4-c4cc(C(C)C)c(O)cc4O)cc3)CC2)NC(=O)CC[C@H](C(=O)O)N2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1
• InChI: InChI=1S/C74H100N18O18/c1-8-76-72(107)68-83-81-66(53-34-51(44(3)4)57(93)37-59(53)95)91(68)49-14-10-47(11-15-49)39-75-20-21-78-70(105)46(7)79-71(106)55(80-61(97)19-18-56(74(109)110)89-30-26-87(42-64(101)102)24-22-86(41-63(99)100)23-25-88(27-31-89)43-65(103)104)36-62(98)90-32-28-85(29-33-90)40-48-12-16-50(17-13-48)92-67(82-84-69(92)73(108)77-9-2)54-35-52(45(5)6)58(94)38-60(54)96/h10-17,34-35,37-38,44-46,55-56,75,93-96H,8-9,18-33,36,39-43H2,1-7H3,(H,76,107)(H,77,108)(H,78,105)(H,79,106)(H,80,97)(H,99,100)(H,101,102)(H,103,104)(H,109,110)/t46-,55+,56+/m0/s1
• InChIKey: VYNPTQDFWDJPAC-AQFRRVABSA-N
• XLogP: 1.39
• TPSA: 485.58 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 26
• Rotatable Bonds: 34
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1529.72
LogP ≤ 5	1.39
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-5-[[(2R)-1-[[(2S)-1-[2-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methylamino]ethylamino]-1-oxopropan-2-yl]amino]-4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1,4-dioxobutan-2-yl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid?

The IUPAC name of (2R)-5-[[(2R)-1-[[(2S)-1-[2-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methylamino]ethylamino]-1-oxopropan-2-yl]amino]-4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1,4-dioxobutan-2-yl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid (CID 167106784) is (2R)-5-[[(2R)-1-[[(2S)-1-[2-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methylamino]ethylamino]-1-oxopropan-2-yl]amino]-4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1,4-dioxobutan-2-yl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid.

What is the SMILES notation for (2R)-5-[[(2R)-1-[[(2S)-1-[2-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methylamino]ethylamino]-1-oxopropan-2-yl]amino]-4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1,4-dioxobutan-2-yl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid?

The canonical SMILES for (2R)-5-[[(2R)-1-[[(2S)-1-[2-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methylamino]ethylamino]-1-oxopropan-2-yl]amino]-4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1,4-dioxobutan-2-yl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid is CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(CNCCNC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)N2CCN(Cc3ccc(-n4c(C(=O)NCC)nnc4-c4cc(C(C)C)c(O)cc4O)cc3)CC2)NC(=O)CC[C@H](C(=O)O)N2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1.

What is the InChIKey of (2R)-5-[[(2R)-1-[[(2S)-1-[2-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methylamino]ethylamino]-1-oxopropan-2-yl]amino]-4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1,4-dioxobutan-2-yl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid?

The InChIKey is VYNPTQDFWDJPAC-AQFRRVABSA-N. The full InChI is InChI=1S/C74H100N18O18/c1-8-76-72(107)68-83-81-66(53-34-51(44(3)4)57(93)37-59(53)95)91(68)49-14-10-47(11-15-49)39-75-20-21-78-70(105)46(7)79-71(106)55(80-61(97)19-18-56(74(109)110)89-30-26-87(42-64(101)102)24-22-86(41-63(99)100)23-25-88(27-31-89)43-65(103)104)36-62(98)90-32-28-85(29-33-90)40-48-12-16-50(17-13-48)92-67(82-84-69(92)73(108)77-9-2)54-35-52(45(5)6)58(94)38-60(54)96/h10-17,34-35,37-38,44-46,55-56,75,93-96H,8-9,18-33,36,39-43H2,1-7H3,(H,76,107)(H,77,108)(H,78,105)(H,79,106)(H,80,97)(H,99,100)(H,101,102)(H,103,104)(H,109,110)/t46-,55+,56+/m0/s1.

What are the key properties of (2R)-5-[[(2R)-1-[[(2S)-1-[2-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methylamino]ethylamino]-1-oxopropan-2-yl]amino]-4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1,4-dioxobutan-2-yl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid?

(2R)-5-[[(2R)-1-[[(2S)-1-[2-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methylamino]ethylamino]-1-oxopropan-2-yl]amino]-4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1,4-dioxobutan-2-yl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid has a molecular weight of 1529.72 g/mol, XLogP of 1.39, 34 rotatable bonds, 14 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-5-[[(2R)-1-[[(2S)-1-[2-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methylamino]ethylamino]-1-oxopropan-2-yl]amino]-4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1,4-dioxobutan-2-yl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid is sourced from PubChem (CID 167106784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).