tert-butyl (4R)-5-[[(2R)-1-[[(2R)-1-[[3-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-3-oxopropyl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-4-[[2-[2-[2-[[(2S)-2-[4-(4-iodophenyl)butanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoate

C86H126IN13O20 — CID 155173756

About tert-butyl (4R)-5-[[(2R)-1-[[(2R)-1-[[3-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-3-oxopropyl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-4-[[2-[2-[2-[[(2S)-2-[4-(4-iodophenyl)butanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoate

tert-butyl (4R)-5-[[(2R)-1-[[(2R)-1-[[3-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-3-oxopropyl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-4-[[2-[2-[2-[[(2S)-2-[4-(4-iodophenyl)butanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoate (PubChem CID 155173756) has the molecular formula C86H126IN13O20 and a molecular weight of 1788.93 g/mol. Its IUPAC name is tert-butyl (4R)-5-[[(2R)-1-[[(2R)-1-[[3-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-3-oxopropyl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-4-[[2-[2-[2-[[(2S)-2-[4-(4-iodophenyl)butanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoate.

Molecular Properties

• Compound Name: tert-butyl (4R)-5-[[(2R)-1-[[(2R)-1-[[3-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-3-oxopropyl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-4-[[2-[2-[2-[[(2S)-2-[4-(4-iodophenyl)butanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoate
• PubChem CID: 155173756
• Molecular Formula: C86H126IN13O20
• Molecular Weight: 1788.93 g/mol
• Exact Mass: 1787.83
• IUPAC Name: tert-butyl (4R)-5-[[(2R)-1-[[(2R)-1-[[3-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-3-oxopropyl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-4-[[2-[2-[2-[[(2S)-2-[4-(4-iodophenyl)butanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoate
• SMILES: CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc2c(ccn2CCC2CCN(C(=O)CCNC(=O)[C@@H](CCC(=O)OC(C)(C)C)NC(=O)[C@@H](CCC(=O)OC(C)(C)C)NC(=O)[C@@H](CCC(=O)OC(C)(C)C)NC(=O)COCCOCCNC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)CCCc3ccc(I)cc3)CC2)c1
• InChI: InChI=1S/C86H126IN13O20/c1-16-88-81(113)76-97-96-75(61-51-60(54(2)3)67(101)52-68(61)102)100(76)59-27-31-66-57(50-59)39-46-98(66)43-36-56-37-44-99(45-38-56)71(105)35-41-89-78(110)63(28-32-72(106)117-83(4,5)6)94-80(112)65(30-34-74(108)119-85(10,11)12)95-79(111)64(29-33-73(107)118-84(7,8)9)93-70(104)53-116-49-48-115-47-42-90-77(109)62(21-17-18-40-91-82(114)120-86(13,14)15)92-69(103)22-19-20-55-23-25-58(87)26-24-55/h23-27,31,39,46,50-52,54,56,62-65,101-102H,16-22,28-30,32-38,40-45,47-49,53H2,1-15H3,(H,88,113)(H,89,110)(H,90,109)(H,91,114)(H,92,103)(H,93,104)(H,94,112)(H,95,111)/t62-,63+,64+,65+/m0/s1
• InChIKey: YETFWDSJWSKIMS-VMZWBEOKSA-N
• XLogP: 9.09
• TPSA: 435.80 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 24
• Rotatable Bonds: 45
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1788.93
LogP ≤ 5	9.09
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-5-[[(2R)-1-[[(2R)-1-[[3-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-3-oxopropyl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-4-[[2-[2-[2-[[(2S)-2-[4-(4-iodophenyl)butanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoate?

The IUPAC name of tert-butyl (4R)-5-[[(2R)-1-[[(2R)-1-[[3-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-3-oxopropyl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-4-[[2-[2-[2-[[(2S)-2-[4-(4-iodophenyl)butanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoate (CID 155173756) is tert-butyl (4R)-5-[[(2R)-1-[[(2R)-1-[[3-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-3-oxopropyl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-4-[[2-[2-[2-[[(2S)-2-[4-(4-iodophenyl)butanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoate.

What is the SMILES notation for tert-butyl (4R)-5-[[(2R)-1-[[(2R)-1-[[3-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-3-oxopropyl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-4-[[2-[2-[2-[[(2S)-2-[4-(4-iodophenyl)butanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoate?

The canonical SMILES for tert-butyl (4R)-5-[[(2R)-1-[[(2R)-1-[[3-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-3-oxopropyl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-4-[[2-[2-[2-[[(2S)-2-[4-(4-iodophenyl)butanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoate is CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc2c(ccn2CCC2CCN(C(=O)CCNC(=O)[C@@H](CCC(=O)OC(C)(C)C)NC(=O)[C@@H](CCC(=O)OC(C)(C)C)NC(=O)[C@@H](CCC(=O)OC(C)(C)C)NC(=O)COCCOCCNC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)CCCc3ccc(I)cc3)CC2)c1.

What is the InChIKey of tert-butyl (4R)-5-[[(2R)-1-[[(2R)-1-[[3-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-3-oxopropyl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-4-[[2-[2-[2-[[(2S)-2-[4-(4-iodophenyl)butanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoate?

The InChIKey is YETFWDSJWSKIMS-VMZWBEOKSA-N. The full InChI is InChI=1S/C86H126IN13O20/c1-16-88-81(113)76-97-96-75(61-51-60(54(2)3)67(101)52-68(61)102)100(76)59-27-31-66-57(50-59)39-46-98(66)43-36-56-37-44-99(45-38-56)71(105)35-41-89-78(110)63(28-32-72(106)117-83(4,5)6)94-80(112)65(30-34-74(108)119-85(10,11)12)95-79(111)64(29-33-73(107)118-84(7,8)9)93-70(104)53-116-49-48-115-47-42-90-77(109)62(21-17-18-40-91-82(114)120-86(13,14)15)92-69(103)22-19-20-55-23-25-58(87)26-24-55/h23-27,31,39,46,50-52,54,56,62-65,101-102H,16-22,28-30,32-38,40-45,47-49,53H2,1-15H3,(H,88,113)(H,89,110)(H,90,109)(H,91,114)(H,92,103)(H,93,104)(H,94,112)(H,95,111)/t62-,63+,64+,65+/m0/s1.

What are the key properties of tert-butyl (4R)-5-[[(2R)-1-[[(2R)-1-[[3-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-3-oxopropyl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-4-[[2-[2-[2-[[(2S)-2-[4-(4-iodophenyl)butanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoate?

tert-butyl (4R)-5-[[(2R)-1-[[(2R)-1-[[3-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-3-oxopropyl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-4-[[2-[2-[2-[[(2S)-2-[4-(4-iodophenyl)butanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoate has a molecular weight of 1788.93 g/mol, XLogP of 9.09, 45 rotatable bonds, 10 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4R)-5-[[(2R)-1-[[(2R)-1-[[3-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-3-oxopropyl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-4-[[2-[2-[2-[[(2S)-2-[4-(4-iodophenyl)butanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoate is sourced from PubChem (CID 155173756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).