tert-butyl (3S,6R)-3-[[(2S,5S,6R)-5-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

C77H106N4O15 — CID 165066128

About tert-butyl (3S,6R)-3-[[(2S,5S,6R)-5-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-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 165066128) has the molecular formula C77H106N4O15 and a molecular weight of 1327.71 g/mol. Its IUPAC name is tert-butyl (3S,6R)-3-[[(2S,5S,6R)-5-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-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: 165066128
• Molecular Formula: C77H106N4O15
• Molecular Weight: 1327.71 g/mol
• Exact Mass: 1326.77
• IUPAC Name: tert-butyl (3S,6R)-3-[[(2S,5S,6R)-5-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(N)[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/C77H106N4O15/c1-16-18-19-39-92-57-31-25-50(26-32-57)21-20-22-64(67(83)45-63(62-38-36-60(90-14)44-69(62)91-15)54-29-33-58(34-30-54)93-48-70(78)85)80-73(87)55(40-51-23-27-53(28-24-51)61-37-35-59(89-13)41-52(61)17-2)42-66(82)65(46-71(86)96-77(10,11)12)81-74(88)56(47-94-75(4,5)6)43-68(84)72(79)49(3)95-76(7,8)9/h23-38,41,44,49,55-56,63-65,72H,16-22,39-40,42-43,45-48,79H2,1-15H3,(H2,78,85)(H,80,87)(H,81,88)/t49-,55?,56+,63?,64+,65+,72?/m1/s1
• InChIKey: RZMHNIKEXJWRGZ-XQGJOJBFSA-N
• XLogP: 11.93
• TPSA: 269.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 40
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1327.71
LogP ≤ 5	11.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

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-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-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 165066128) is tert-butyl (3S,6R)-3-[[(2S,5S,6R)-5-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-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-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(N)[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-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 RZMHNIKEXJWRGZ-XQGJOJBFSA-N. The full InChI is InChI=1S/C77H106N4O15/c1-16-18-19-39-92-57-31-25-50(26-32-57)21-20-22-64(67(83)45-63(62-38-36-60(90-14)44-69(62)91-15)54-29-33-58(34-30-54)93-48-70(78)85)80-73(87)55(40-51-23-27-53(28-24-51)61-37-35-59(89-13)41-52(61)17-2)42-66(82)65(46-71(86)96-77(10,11)12)81-74(88)56(47-94-75(4,5)6)43-68(84)72(79)49(3)95-76(7,8)9/h23-38,41,44,49,55-56,63-65,72H,16-22,39-40,42-43,45-48,79H2,1-15H3,(H2,78,85)(H,80,87)(H,81,88)/t49-,55?,56+,63?,64+,65+,72?/m1/s1.

What are the key properties of tert-butyl (3S,6R)-3-[[(2S,5S,6R)-5-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-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 1327.71 g/mol, XLogP of 11.93, 40 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S,6R)-3-[[(2S,5S,6R)-5-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 165066128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).