tert-butyl (2S)-2-[[4-[[3-[1-[[4-[[[(2S)-1,3-bis[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]methyl]-2-chloro-5-methoxyphenyl]methyl]indazol-4-yl]-2-methylphenyl]methoxy]-5-chloro-2-methoxyphenyl]methylamino]butanoate

C51H66Cl2N4O8 — CID 165068836

About tert-butyl (2S)-2-[[4-[[3-[1-[[4-[[[(2S)-1,3-bis[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]methyl]-2-chloro-5-methoxyphenyl]methyl]indazol-4-yl]-2-methylphenyl]methoxy]-5-chloro-2-methoxyphenyl]methylamino]butanoate

tert-butyl (2S)-2-[[4-[[3-[1-[[4-[[[(2S)-1,3-bis[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]methyl]-2-chloro-5-methoxyphenyl]methyl]indazol-4-yl]-2-methylphenyl]methoxy]-5-chloro-2-methoxyphenyl]methylamino]butanoate (PubChem CID 165068836) has the molecular formula C51H66Cl2N4O8 and a molecular weight of 934.01 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[4-[[3-[1-[[4-[[[(2S)-1,3-bis[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]methyl]-2-chloro-5-methoxyphenyl]methyl]indazol-4-yl]-2-methylphenyl]methoxy]-5-chloro-2-methoxyphenyl]methylamino]butanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[4-[[3-[1-[[4-[[[(2S)-1,3-bis[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]methyl]-2-chloro-5-methoxyphenyl]methyl]indazol-4-yl]-2-methylphenyl]methoxy]-5-chloro-2-methoxyphenyl]methylamino]butanoate
• PubChem CID: 165068836
• Molecular Formula: C51H66Cl2N4O8
• Molecular Weight: 934.01 g/mol
• Exact Mass: 932.43
• IUPAC Name: tert-butyl (2S)-2-[[4-[[3-[1-[[4-[[[(2S)-1,3-bis[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]methyl]-2-chloro-5-methoxyphenyl]methyl]indazol-4-yl]-2-methylphenyl]methoxy]-5-chloro-2-methoxyphenyl]methylamino]butanoate
• SMILES: CC[C@H](NCc1cc(Cl)c(OCc2cccc(-c3cccc4c3cnn4Cc3cc(OC)c(CN[C@@H](COC(C)(C)C)C(=O)OC(C)(C)C)cc3Cl)c2C)cc1OC)C(=O)OC(C)(C)C
• InChI: InChI=1S/C51H66Cl2N4O8/c1-14-41(47(58)64-50(6,7)8)54-25-34-22-40(53)46(24-45(34)61-13)62-29-32-17-15-18-36(31(32)2)37-19-16-20-43-38(37)27-56-57(43)28-35-23-44(60-12)33(21-39(35)52)26-55-42(30-63-49(3,4)5)48(59)65-51(9,10)11/h15-24,27,41-42,54-55H,14,25-26,28-30H2,1-13H3/t41-,42-/m0/s1
• InChIKey: GIQQDCRRNCDUDL-COCZKOEFSA-N
• XLogP: 10.79
• TPSA: 131.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	934.01
LogP ≤ 5	10.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[4-[[3-[1-[[4-[[[(2S)-1,3-bis[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]methyl]-2-chloro-5-methoxyphenyl]methyl]indazol-4-yl]-2-methylphenyl]methoxy]-5-chloro-2-methoxyphenyl]methylamino]butanoate?

The IUPAC name of tert-butyl (2S)-2-[[4-[[3-[1-[[4-[[[(2S)-1,3-bis[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]methyl]-2-chloro-5-methoxyphenyl]methyl]indazol-4-yl]-2-methylphenyl]methoxy]-5-chloro-2-methoxyphenyl]methylamino]butanoate (CID 165068836) is tert-butyl (2S)-2-[[4-[[3-[1-[[4-[[[(2S)-1,3-bis[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]methyl]-2-chloro-5-methoxyphenyl]methyl]indazol-4-yl]-2-methylphenyl]methoxy]-5-chloro-2-methoxyphenyl]methylamino]butanoate.

What is the SMILES notation for tert-butyl (2S)-2-[[4-[[3-[1-[[4-[[[(2S)-1,3-bis[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]methyl]-2-chloro-5-methoxyphenyl]methyl]indazol-4-yl]-2-methylphenyl]methoxy]-5-chloro-2-methoxyphenyl]methylamino]butanoate?

The canonical SMILES for tert-butyl (2S)-2-[[4-[[3-[1-[[4-[[[(2S)-1,3-bis[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]methyl]-2-chloro-5-methoxyphenyl]methyl]indazol-4-yl]-2-methylphenyl]methoxy]-5-chloro-2-methoxyphenyl]methylamino]butanoate is CC[C@H](NCc1cc(Cl)c(OCc2cccc(-c3cccc4c3cnn4Cc3cc(OC)c(CN[C@@H](COC(C)(C)C)C(=O)OC(C)(C)C)cc3Cl)c2C)cc1OC)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S)-2-[[4-[[3-[1-[[4-[[[(2S)-1,3-bis[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]methyl]-2-chloro-5-methoxyphenyl]methyl]indazol-4-yl]-2-methylphenyl]methoxy]-5-chloro-2-methoxyphenyl]methylamino]butanoate?

The InChIKey is GIQQDCRRNCDUDL-COCZKOEFSA-N. The full InChI is InChI=1S/C51H66Cl2N4O8/c1-14-41(47(58)64-50(6,7)8)54-25-34-22-40(53)46(24-45(34)61-13)62-29-32-17-15-18-36(31(32)2)37-19-16-20-43-38(37)27-56-57(43)28-35-23-44(60-12)33(21-39(35)52)26-55-42(30-63-49(3,4)5)48(59)65-51(9,10)11/h15-24,27,41-42,54-55H,14,25-26,28-30H2,1-13H3/t41-,42-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[[4-[[3-[1-[[4-[[[(2S)-1,3-bis[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]methyl]-2-chloro-5-methoxyphenyl]methyl]indazol-4-yl]-2-methylphenyl]methoxy]-5-chloro-2-methoxyphenyl]methylamino]butanoate?

tert-butyl (2S)-2-[[4-[[3-[1-[[4-[[[(2S)-1,3-bis[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]methyl]-2-chloro-5-methoxyphenyl]methyl]indazol-4-yl]-2-methylphenyl]methoxy]-5-chloro-2-methoxyphenyl]methylamino]butanoate has a molecular weight of 934.01 g/mol, XLogP of 10.79, 19 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[4-[[3-[1-[[4-[[[(2S)-1,3-bis[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]methyl]-2-chloro-5-methoxyphenyl]methyl]indazol-4-yl]-2-methylphenyl]methoxy]-5-chloro-2-methoxyphenyl]methylamino]butanoate is sourced from PubChem (CID 165068836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).