tert-butyl (2R)-5-[[1,5-bis[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1,5-dioxopentan-3-yl]amino]-5-oxo-2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoate

C90H131N17O17 — CID 155173653

About tert-butyl (2R)-5-[[1,5-bis[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1,5-dioxopentan-3-yl]amino]-5-oxo-2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoate

tert-butyl (2R)-5-[[1,5-bis[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1,5-dioxopentan-3-yl]amino]-5-oxo-2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoate (PubChem CID 155173653) has the molecular formula C90H131N17O17 and a molecular weight of 1723.14 g/mol. Its IUPAC name is tert-butyl (2R)-5-[[1,5-bis[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1,5-dioxopentan-3-yl]amino]-5-oxo-2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoate.

Molecular Properties

• Compound Name: tert-butyl (2R)-5-[[1,5-bis[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1,5-dioxopentan-3-yl]amino]-5-oxo-2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoate
• PubChem CID: 155173653
• Molecular Formula: C90H131N17O17
• Molecular Weight: 1723.14 g/mol
• Exact Mass: 1721.99
• IUPAC Name: tert-butyl (2R)-5-[[1,5-bis[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1,5-dioxopentan-3-yl]amino]-5-oxo-2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoate
• SMILES: CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(CN2CCN(C(=O)CC(CC(=O)N3CCN(Cc4ccc(-n5c(C(=O)NCC)nnc5-c5cc(C(C)C)c(O)cc5O)cc4)CC3)NC(=O)CC[C@H](C(=O)OC(C)(C)C)N3CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC3)CC2)cc1
• InChI: InChI=1S/C90H131N17O17/c1-19-91-84(118)82-96-94-80(67-49-65(58(3)4)70(108)51-72(67)110)106(82)63-25-21-60(22-26-63)53-98-37-43-104(44-38-98)75(113)47-62(48-76(114)105-45-39-99(40-46-105)54-61-23-27-64(28-24-61)107-81(95-97-83(107)85(119)92-20-2)68-50-66(59(5)6)71(109)52-73(68)111)93-74(112)30-29-69(86(120)124-90(16,17)18)103-41-35-101(56-78(116)122-88(10,11)12)33-31-100(55-77(115)121-87(7,8)9)32-34-102(36-42-103)57-79(117)123-89(13,14)15/h21-28,49-52,58-59,62,69,108-111H,19-20,29-48,53-57H2,1-18H3,(H,91,118)(H,92,119)(H,93,112)/t69-/m1/s1
• InChIKey: WDNPIGDIWDEGDY-UPFDQZFOSA-N
• XLogP: 7.74
• TPSA: 394.90 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 29
• Rotatable Bonds: 30
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1723.14
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-5-[[1,5-bis[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1,5-dioxopentan-3-yl]amino]-5-oxo-2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoate?

The IUPAC name of tert-butyl (2R)-5-[[1,5-bis[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1,5-dioxopentan-3-yl]amino]-5-oxo-2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoate (CID 155173653) is tert-butyl (2R)-5-[[1,5-bis[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1,5-dioxopentan-3-yl]amino]-5-oxo-2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoate.

What is the SMILES notation for tert-butyl (2R)-5-[[1,5-bis[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1,5-dioxopentan-3-yl]amino]-5-oxo-2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoate?

The canonical SMILES for tert-butyl (2R)-5-[[1,5-bis[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1,5-dioxopentan-3-yl]amino]-5-oxo-2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoate is CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(CN2CCN(C(=O)CC(CC(=O)N3CCN(Cc4ccc(-n5c(C(=O)NCC)nnc5-c5cc(C(C)C)c(O)cc5O)cc4)CC3)NC(=O)CC[C@H](C(=O)OC(C)(C)C)N3CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC3)CC2)cc1.

What is the InChIKey of tert-butyl (2R)-5-[[1,5-bis[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1,5-dioxopentan-3-yl]amino]-5-oxo-2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoate?

The InChIKey is WDNPIGDIWDEGDY-UPFDQZFOSA-N. The full InChI is InChI=1S/C90H131N17O17/c1-19-91-84(118)82-96-94-80(67-49-65(58(3)4)70(108)51-72(67)110)106(82)63-25-21-60(22-26-63)53-98-37-43-104(44-38-98)75(113)47-62(48-76(114)105-45-39-99(40-46-105)54-61-23-27-64(28-24-61)107-81(95-97-83(107)85(119)92-20-2)68-50-66(59(5)6)71(109)52-73(68)111)93-74(112)30-29-69(86(120)124-90(16,17)18)103-41-35-101(56-78(116)122-88(10,11)12)33-31-100(55-77(115)121-87(7,8)9)32-34-102(36-42-103)57-79(117)123-89(13,14)15/h21-28,49-52,58-59,62,69,108-111H,19-20,29-48,53-57H2,1-18H3,(H,91,118)(H,92,119)(H,93,112)/t69-/m1/s1.

What are the key properties of tert-butyl (2R)-5-[[1,5-bis[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1,5-dioxopentan-3-yl]amino]-5-oxo-2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoate?

tert-butyl (2R)-5-[[1,5-bis[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1,5-dioxopentan-3-yl]amino]-5-oxo-2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoate has a molecular weight of 1723.14 g/mol, XLogP of 7.74, 30 rotatable bonds, 7 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-5-[[1,5-bis[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1,5-dioxopentan-3-yl]amino]-5-oxo-2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoate is sourced from PubChem (CID 155173653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).