tert-butyl (3S)-3-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]acetyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2,4-dimethoxyphenyl)-[4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]amino]-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-3-[4-[2-ethyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoate

C105H150FN13O22 — CID 169300155

About tert-butyl (3S)-3-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]acetyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2,4-dimethoxyphenyl)-[4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]amino]-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-3-[4-[2-ethyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoate

tert-butyl (3S)-3-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]acetyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2,4-dimethoxyphenyl)-[4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]amino]-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-3-[4-[2-ethyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoate (PubChem CID 169300155) has the molecular formula C105H150FN13O22 and a molecular weight of 1965.42 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]acetyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2,4-dimethoxyphenyl)-[4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]amino]-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-3-[4-[2-ethyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]acetyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2,4-dimethoxyphenyl)-[4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]amino]-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-3-[4-[2-ethyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoate
• PubChem CID: 169300155
• Molecular Formula: C105H150FN13O22
• Molecular Weight: 1965.42 g/mol
• Exact Mass: 1964.10
• IUPAC Name: tert-butyl (3S)-3-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]acetyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2,4-dimethoxyphenyl)-[4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]amino]-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-3-[4-[2-ethyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoate
• SMILES: CCc1cc(OCCCCNC(=O)OC(C)(C)C)ccc1-c1ccc(C[C@H](NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)[C@H](COC(C)(C)C)NC(=O)[C@@H](NC(=O)[C@](C)(Cc2ccccc2F)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](N)CCC(N)=O)[C@@H](C)OC(C)(C)C)[C@@H](C)OC(C)(C)C)C(=O)N[C@@H](CCCc2cc(C)cc(C)c2)C(=O)NC(c2ccc(OCC(=O)NC)cc2)c2ccc(OC)cc2OC)cc1
• InChI: InChI=1S/C105H150FN13O22/c1-25-68-55-74(135-50-29-28-49-110-99(132)141-104(18,19)20)44-45-75(68)69-37-35-66(36-38-69)54-80(93(126)112-79(34-30-31-67-52-62(2)51-63(3)53-67)92(125)117-90(76-46-43-73(133-23)56-83(76)134-24)70-39-41-72(42-40-70)136-61-86(122)109-22)113-94(127)81(57-87(123)140-103(15,16)17)114-95(128)82(60-137-100(6,7)8)115-96(129)88(64(4)138-101(9,10)11)118-98(131)105(21,58-71-32-26-27-33-77(71)106)119-97(130)89(65(5)139-102(12,13)14)116-85(121)59-111-91(124)78(107)47-48-84(108)120/h26-27,32-33,35-46,51-53,55-56,64-65,78-82,88-90H,25,28-31,34,47-50,54,57-61,107H2,1-24H3,(H2,108,120)(H,109,122)(H,110,132)(H,111,124)(H,112,126)(H,113,127)(H,114,128)(H,115,129)(H,116,121)(H,117,125)(H,118,131)(H,119,130)/t64-,65-,78+,79+,80+,81+,82+,88+,89+,90?,105+/m1/s1
• InChIKey: CCWRTBYDLLTNMZ-CIQPFTODSA-N
• XLogP: 9.66
• TPSA: 489.35 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 23
• Rotatable Bonds: 52
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1965.42
LogP ≤ 5	9.66
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]acetyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2,4-dimethoxyphenyl)-[4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]amino]-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-3-[4-[2-ethyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoate?

The IUPAC name of tert-butyl (3S)-3-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]acetyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2,4-dimethoxyphenyl)-[4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]amino]-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-3-[4-[2-ethyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoate (CID 169300155) is tert-butyl (3S)-3-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]acetyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2,4-dimethoxyphenyl)-[4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]amino]-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-3-[4-[2-ethyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoate.

What is the SMILES notation for tert-butyl (3S)-3-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]acetyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2,4-dimethoxyphenyl)-[4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]amino]-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-3-[4-[2-ethyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoate?

The canonical SMILES for tert-butyl (3S)-3-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]acetyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2,4-dimethoxyphenyl)-[4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]amino]-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-3-[4-[2-ethyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoate is CCc1cc(OCCCCNC(=O)OC(C)(C)C)ccc1-c1ccc(C[C@H](NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)[C@H](COC(C)(C)C)NC(=O)[C@@H](NC(=O)[C@](C)(Cc2ccccc2F)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](N)CCC(N)=O)[C@@H](C)OC(C)(C)C)[C@@H](C)OC(C)(C)C)C(=O)N[C@@H](CCCc2cc(C)cc(C)c2)C(=O)NC(c2ccc(OCC(=O)NC)cc2)c2ccc(OC)cc2OC)cc1.

What is the InChIKey of tert-butyl (3S)-3-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]acetyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2,4-dimethoxyphenyl)-[4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]amino]-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-3-[4-[2-ethyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoate?

The InChIKey is CCWRTBYDLLTNMZ-CIQPFTODSA-N. The full InChI is InChI=1S/C105H150FN13O22/c1-25-68-55-74(135-50-29-28-49-110-99(132)141-104(18,19)20)44-45-75(68)69-37-35-66(36-38-69)54-80(93(126)112-79(34-30-31-67-52-62(2)51-63(3)53-67)92(125)117-90(76-46-43-73(133-23)56-83(76)134-24)70-39-41-72(42-40-70)136-61-86(122)109-22)113-94(127)81(57-87(123)140-103(15,16)17)114-95(128)82(60-137-100(6,7)8)115-96(129)88(64(4)138-101(9,10)11)118-98(131)105(21,58-71-32-26-27-33-77(71)106)119-97(130)89(65(5)139-102(12,13)14)116-85(121)59-111-91(124)78(107)47-48-84(108)120/h26-27,32-33,35-46,51-53,55-56,64-65,78-82,88-90H,25,28-31,34,47-50,54,57-61,107H2,1-24H3,(H2,108,120)(H,109,122)(H,110,132)(H,111,124)(H,112,126)(H,113,127)(H,114,128)(H,115,129)(H,116,121)(H,117,125)(H,118,131)(H,119,130)/t64-,65-,78+,79+,80+,81+,82+,88+,89+,90?,105+/m1/s1.

What are the key properties of tert-butyl (3S)-3-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]acetyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2,4-dimethoxyphenyl)-[4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]amino]-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-3-[4-[2-ethyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoate?

tert-butyl (3S)-3-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]acetyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2,4-dimethoxyphenyl)-[4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]amino]-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-3-[4-[2-ethyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoate has a molecular weight of 1965.42 g/mol, XLogP of 9.66, 52 rotatable bonds, 13 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]acetyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2,4-dimethoxyphenyl)-[4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]amino]-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-3-[4-[2-ethyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 169300155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).