tert-butyl (3S,6R)-3-[[(2S,5S,6R)-5-[[(2R,5S,6R)-5-[(2-aminoacetyl)amino]-2-[(2-fluorophenyl)methyl]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-6-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxoheptanoyl]amino]-7-[[(4S)-1-[4-(2-amino-2-oxoethoxy)phenyl]-1-(2,4-dimethoxyphenyl)-3-oxo-7-(4-pentoxyphenyl)heptan-4-yl]amino]-6-[[4-(2-ethyl-4-methoxyphenyl)phenyl]methyl]-4,7-dioxoheptanoate

C98H135FN6O19 — CID 165083568

About tert-butyl (3S,6R)-3-[[(2S,5S,6R)-5-[[(2R,5S,6R)-5-[(2-aminoacetyl)amino]-2-[(2-fluorophenyl)methyl]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-6-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxoheptanoyl]amino]-7-[[(4S)-1-[4-(2-amino-2-oxoethoxy)phenyl]-1-(2,4-dimethoxyphenyl)-3-oxo-7-(4-pentoxyphenyl)heptan-4-yl]amino]-6-[[4-(2-ethyl-4-methoxyphenyl)phenyl]methyl]-4,7-dioxoheptanoate

tert-butyl (3S,6R)-3-[[(2S,5S,6R)-5-[[(2R,5S,6R)-5-[(2-aminoacetyl)amino]-2-[(2-fluorophenyl)methyl]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-6-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxoheptanoyl]amino]-7-[[(4S)-1-[4-(2-amino-2-oxoethoxy)phenyl]-1-(2,4-dimethoxyphenyl)-3-oxo-7-(4-pentoxyphenyl)heptan-4-yl]amino]-6-[[4-(2-ethyl-4-methoxyphenyl)phenyl]methyl]-4,7-dioxoheptanoate (PubChem CID 165083568) has the molecular formula C98H135FN6O19 and a molecular weight of 1720.18 g/mol. Its IUPAC name is tert-butyl (3S,6R)-3-[[(2S,5S,6R)-5-[[(2R,5S,6R)-5-[(2-aminoacetyl)amino]-2-[(2-fluorophenyl)methyl]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-6-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxoheptanoyl]amino]-7-[[(4S)-1-[4-(2-amino-2-oxoethoxy)phenyl]-1-(2,4-dimethoxyphenyl)-3-oxo-7-(4-pentoxyphenyl)heptan-4-yl]amino]-6-[[4-(2-ethyl-4-methoxyphenyl)phenyl]methyl]-4,7-dioxoheptanoate.

Molecular Properties

• Compound Name: tert-butyl (3S,6R)-3-[[(2S,5S,6R)-5-[[(2R,5S,6R)-5-[(2-aminoacetyl)amino]-2-[(2-fluorophenyl)methyl]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-6-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxoheptanoyl]amino]-7-[[(4S)-1-[4-(2-amino-2-oxoethoxy)phenyl]-1-(2,4-dimethoxyphenyl)-3-oxo-7-(4-pentoxyphenyl)heptan-4-yl]amino]-6-[[4-(2-ethyl-4-methoxyphenyl)phenyl]methyl]-4,7-dioxoheptanoate
• PubChem CID: 165083568
• Molecular Formula: C98H135FN6O19
• Molecular Weight: 1720.18 g/mol
• Exact Mass: 1718.98
• IUPAC Name: tert-butyl (3S,6R)-3-[[(2S,5S,6R)-5-[[(2R,5S,6R)-5-[(2-aminoacetyl)amino]-2-[(2-fluorophenyl)methyl]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-6-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxoheptanoyl]amino]-7-[[(4S)-1-[4-(2-amino-2-oxoethoxy)phenyl]-1-(2,4-dimethoxyphenyl)-3-oxo-7-(4-pentoxyphenyl)heptan-4-yl]amino]-6-[[4-(2-ethyl-4-methoxyphenyl)phenyl]methyl]-4,7-dioxoheptanoate
• SMILES: CCCCCOc1ccc(CCC[C@H](NC(=O)C(CC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)[C@H](COC(C)(C)C)CC(=O)[C@@H](NC(=O)[C@@](C)(CC(=O)[C@@H](NC(=O)CN)[C@@H](C)OC(C)(C)C)Cc2ccccc2F)[C@@H](C)OC(C)(C)C)Cc2ccc(-c3ccc(OC)cc3CC)cc2)C(=O)CC(c2ccc(OCC(N)=O)cc2)c2ccc(OC)cc2OC)cc1
• InChI: InChI=1S/C98H135FN6O19/c1-21-23-26-48-119-71-40-34-63(35-41-71)28-27-31-79(82(107)54-77(76-47-45-74(117-19)53-85(76)118-20)67-38-42-72(43-39-67)120-60-86(101)110)102-91(113)69(49-64-32-36-66(37-33-64)75-46-44-73(116-18)50-65(75)22-2)51-81(106)80(55-88(112)124-97(14,15)16)103-92(114)70(59-121-94(5,6)7)52-83(108)89(61(3)122-95(8,9)10)105-93(115)98(17,56-68-29-24-25-30-78(68)99)57-84(109)90(104-87(111)58-100)62(4)123-96(11,12)13/h24-25,29-30,32-47,50,53,61-62,69-70,77,79-80,89-90H,21-23,26-28,31,48-49,51-52,54-60,100H2,1-20H3,(H2,101,110)(H,102,113)(H,103,114)(H,104,111)(H,105,115)/t61-,62-,69?,70+,77?,79+,80+,89+,90+,98-/m1/s1
• InChIKey: VNIBNGCWSLEZJJ-JABVVADBSA-N
• XLogP: 14.08
• TPSA: 353.93 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 51
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1720.18
LogP ≤ 5	14.08
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

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,6R)-3-[[(2S,5S,6R)-5-[[(2R,5S,6R)-5-[(2-aminoacetyl)amino]-2-[(2-fluorophenyl)methyl]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-6-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxoheptanoyl]amino]-7-[[(4S)-1-[4-(2-amino-2-oxoethoxy)phenyl]-1-(2,4-dimethoxyphenyl)-3-oxo-7-(4-pentoxyphenyl)heptan-4-yl]amino]-6-[[4-(2-ethyl-4-methoxyphenyl)phenyl]methyl]-4,7-dioxoheptanoate?

The IUPAC name of tert-butyl (3S,6R)-3-[[(2S,5S,6R)-5-[[(2R,5S,6R)-5-[(2-aminoacetyl)amino]-2-[(2-fluorophenyl)methyl]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-6-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxoheptanoyl]amino]-7-[[(4S)-1-[4-(2-amino-2-oxoethoxy)phenyl]-1-(2,4-dimethoxyphenyl)-3-oxo-7-(4-pentoxyphenyl)heptan-4-yl]amino]-6-[[4-(2-ethyl-4-methoxyphenyl)phenyl]methyl]-4,7-dioxoheptanoate (CID 165083568) is tert-butyl (3S,6R)-3-[[(2S,5S,6R)-5-[[(2R,5S,6R)-5-[(2-aminoacetyl)amino]-2-[(2-fluorophenyl)methyl]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-6-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxoheptanoyl]amino]-7-[[(4S)-1-[4-(2-amino-2-oxoethoxy)phenyl]-1-(2,4-dimethoxyphenyl)-3-oxo-7-(4-pentoxyphenyl)heptan-4-yl]amino]-6-[[4-(2-ethyl-4-methoxyphenyl)phenyl]methyl]-4,7-dioxoheptanoate.

What is the SMILES notation for tert-butyl (3S,6R)-3-[[(2S,5S,6R)-5-[[(2R,5S,6R)-5-[(2-aminoacetyl)amino]-2-[(2-fluorophenyl)methyl]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-6-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxoheptanoyl]amino]-7-[[(4S)-1-[4-(2-amino-2-oxoethoxy)phenyl]-1-(2,4-dimethoxyphenyl)-3-oxo-7-(4-pentoxyphenyl)heptan-4-yl]amino]-6-[[4-(2-ethyl-4-methoxyphenyl)phenyl]methyl]-4,7-dioxoheptanoate?

The canonical SMILES for tert-butyl (3S,6R)-3-[[(2S,5S,6R)-5-[[(2R,5S,6R)-5-[(2-aminoacetyl)amino]-2-[(2-fluorophenyl)methyl]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-6-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxoheptanoyl]amino]-7-[[(4S)-1-[4-(2-amino-2-oxoethoxy)phenyl]-1-(2,4-dimethoxyphenyl)-3-oxo-7-(4-pentoxyphenyl)heptan-4-yl]amino]-6-[[4-(2-ethyl-4-methoxyphenyl)phenyl]methyl]-4,7-dioxoheptanoate is CCCCCOc1ccc(CCC[C@H](NC(=O)C(CC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)[C@H](COC(C)(C)C)CC(=O)[C@@H](NC(=O)[C@@](C)(CC(=O)[C@@H](NC(=O)CN)[C@@H](C)OC(C)(C)C)Cc2ccccc2F)[C@@H](C)OC(C)(C)C)Cc2ccc(-c3ccc(OC)cc3CC)cc2)C(=O)CC(c2ccc(OCC(N)=O)cc2)c2ccc(OC)cc2OC)cc1.

What is the InChIKey of tert-butyl (3S,6R)-3-[[(2S,5S,6R)-5-[[(2R,5S,6R)-5-[(2-aminoacetyl)amino]-2-[(2-fluorophenyl)methyl]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-6-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxoheptanoyl]amino]-7-[[(4S)-1-[4-(2-amino-2-oxoethoxy)phenyl]-1-(2,4-dimethoxyphenyl)-3-oxo-7-(4-pentoxyphenyl)heptan-4-yl]amino]-6-[[4-(2-ethyl-4-methoxyphenyl)phenyl]methyl]-4,7-dioxoheptanoate?

The InChIKey is VNIBNGCWSLEZJJ-JABVVADBSA-N. The full InChI is InChI=1S/C98H135FN6O19/c1-21-23-26-48-119-71-40-34-63(35-41-71)28-27-31-79(82(107)54-77(76-47-45-74(117-19)53-85(76)118-20)67-38-42-72(43-39-67)120-60-86(101)110)102-91(113)69(49-64-32-36-66(37-33-64)75-46-44-73(116-18)50-65(75)22-2)51-81(106)80(55-88(112)124-97(14,15)16)103-92(114)70(59-121-94(5,6)7)52-83(108)89(61(3)122-95(8,9)10)105-93(115)98(17,56-68-29-24-25-30-78(68)99)57-84(109)90(104-87(111)58-100)62(4)123-96(11,12)13/h24-25,29-30,32-47,50,53,61-62,69-70,77,79-80,89-90H,21-23,26-28,31,48-49,51-52,54-60,100H2,1-20H3,(H2,101,110)(H,102,113)(H,103,114)(H,104,111)(H,105,115)/t61-,62-,69?,70+,77?,79+,80+,89+,90+,98-/m1/s1.

What are the key properties of tert-butyl (3S,6R)-3-[[(2S,5S,6R)-5-[[(2R,5S,6R)-5-[(2-aminoacetyl)amino]-2-[(2-fluorophenyl)methyl]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-6-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxoheptanoyl]amino]-7-[[(4S)-1-[4-(2-amino-2-oxoethoxy)phenyl]-1-(2,4-dimethoxyphenyl)-3-oxo-7-(4-pentoxyphenyl)heptan-4-yl]amino]-6-[[4-(2-ethyl-4-methoxyphenyl)phenyl]methyl]-4,7-dioxoheptanoate?

tert-butyl (3S,6R)-3-[[(2S,5S,6R)-5-[[(2R,5S,6R)-5-[(2-aminoacetyl)amino]-2-[(2-fluorophenyl)methyl]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-6-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxoheptanoyl]amino]-7-[[(4S)-1-[4-(2-amino-2-oxoethoxy)phenyl]-1-(2,4-dimethoxyphenyl)-3-oxo-7-(4-pentoxyphenyl)heptan-4-yl]amino]-6-[[4-(2-ethyl-4-methoxyphenyl)phenyl]methyl]-4,7-dioxoheptanoate has a molecular weight of 1720.18 g/mol, XLogP of 14.08, 51 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S,6R)-3-[[(2S,5S,6R)-5-[[(2R,5S,6R)-5-[(2-aminoacetyl)amino]-2-[(2-fluorophenyl)methyl]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-6-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxoheptanoyl]amino]-7-[[(4S)-1-[4-(2-amino-2-oxoethoxy)phenyl]-1-(2,4-dimethoxyphenyl)-3-oxo-7-(4-pentoxyphenyl)heptan-4-yl]amino]-6-[[4-(2-ethyl-4-methoxyphenyl)phenyl]methyl]-4,7-dioxoheptanoate is sourced from PubChem (CID 165083568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).