tetratert-butyl 1-[[5-[[(2R)-1-[[(2R)-1-[[8-[[(5S)-5-[[(2S)-1,5-bis(2-methylpropoxy)-1,5-dioxopentan-2-yl]carbamoylamino]-6-cyclononyloxy-6-oxohexyl]amino]-8-oxooctyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoyl]amino]-8-methyl-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosane-3,6,10,13-tetracarboxylate

C95H157N13O20 — CID 167159512

About tetratert-butyl 1-[[5-[[(2R)-1-[[(2R)-1-[[8-[[(5S)-5-[[(2S)-1,5-bis(2-methylpropoxy)-1,5-dioxopentan-2-yl]carbamoylamino]-6-cyclononyloxy-6-oxohexyl]amino]-8-oxooctyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoyl]amino]-8-methyl-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosane-3,6,10,13-tetracarboxylate

tetratert-butyl 1-[[5-[[(2R)-1-[[(2R)-1-[[8-[[(5S)-5-[[(2S)-1,5-bis(2-methylpropoxy)-1,5-dioxopentan-2-yl]carbamoylamino]-6-cyclononyloxy-6-oxohexyl]amino]-8-oxooctyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoyl]amino]-8-methyl-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosane-3,6,10,13-tetracarboxylate (PubChem CID 167159512) has the molecular formula C95H157N13O20 and a molecular weight of 1801.37 g/mol. Its IUPAC name is tetratert-butyl 1-[[5-[[(2R)-1-[[(2R)-1-[[8-[[(5S)-5-[[(2S)-1,5-bis(2-methylpropoxy)-1,5-dioxopentan-2-yl]carbamoylamino]-6-cyclononyloxy-6-oxohexyl]amino]-8-oxooctyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoyl]amino]-8-methyl-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosane-3,6,10,13-tetracarboxylate.

Molecular Properties

• Compound Name: tetratert-butyl 1-[[5-[[(2R)-1-[[(2R)-1-[[8-[[(5S)-5-[[(2S)-1,5-bis(2-methylpropoxy)-1,5-dioxopentan-2-yl]carbamoylamino]-6-cyclononyloxy-6-oxohexyl]amino]-8-oxooctyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoyl]amino]-8-methyl-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosane-3,6,10,13-tetracarboxylate
• PubChem CID: 167159512
• Molecular Formula: C95H157N13O20
• Molecular Weight: 1801.37 g/mol
• Exact Mass: 1800.17
• IUPAC Name: tetratert-butyl 1-[[5-[[(2R)-1-[[(2R)-1-[[8-[[(5S)-5-[[(2S)-1,5-bis(2-methylpropoxy)-1,5-dioxopentan-2-yl]carbamoylamino]-6-cyclononyloxy-6-oxohexyl]amino]-8-oxooctyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoyl]amino]-8-methyl-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosane-3,6,10,13-tetracarboxylate
• SMILES: CC(C)COC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)CCCCCCCNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)CCCC(=O)NC12CNCCNCC(C)(CN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)C1)CN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)C2)C(=O)OC1CCCCCCCC1)C(=O)OCC(C)C
• InChI: InChI=1S/C95H157N13O20/c1-68(2)60-122-80(112)49-48-74(83(115)123-61-69(3)4)103-85(117)102-73(84(116)124-72-42-31-21-18-19-22-32-43-72)44-34-36-50-98-77(109)45-33-23-20-24-35-51-99-81(113)75(58-70-38-27-25-28-39-70)101-82(114)76(59-71-40-29-26-30-41-71)100-78(110)46-37-47-79(111)104-95-63-97-53-52-96-62-94(17,64-105(86(118)125-90(5,6)7)54-56-107(66-95)88(120)127-92(11,12)13)65-106(87(119)126-91(8,9)10)55-57-108(67-95)89(121)128-93(14,15)16/h25-30,38-41,68-69,72-76,96-97H,18-24,31-37,42-67H2,1-17H3,(H,98,109)(H,99,113)(H,100,110)(H,101,114)(H,104,111)(H2,102,103,117)/t73-,74-,75+,76+,94?,95?/m0/s1
• InChIKey: LTJOYPCSAVLBLF-JTYGFTDGSA-N
• XLogP: 11.63
• TPSA: 407.75 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 22
• Rotatable Bonds: 38
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1801.37
LogP ≤ 5	11.63
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tetratert-butyl 1-[[5-[[(2R)-1-[[(2R)-1-[[8-[[(5S)-5-[[(2S)-1,5-bis(2-methylpropoxy)-1,5-dioxopentan-2-yl]carbamoylamino]-6-cyclononyloxy-6-oxohexyl]amino]-8-oxooctyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoyl]amino]-8-methyl-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosane-3,6,10,13-tetracarboxylate?

The IUPAC name of tetratert-butyl 1-[[5-[[(2R)-1-[[(2R)-1-[[8-[[(5S)-5-[[(2S)-1,5-bis(2-methylpropoxy)-1,5-dioxopentan-2-yl]carbamoylamino]-6-cyclononyloxy-6-oxohexyl]amino]-8-oxooctyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoyl]amino]-8-methyl-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosane-3,6,10,13-tetracarboxylate (CID 167159512) is tetratert-butyl 1-[[5-[[(2R)-1-[[(2R)-1-[[8-[[(5S)-5-[[(2S)-1,5-bis(2-methylpropoxy)-1,5-dioxopentan-2-yl]carbamoylamino]-6-cyclononyloxy-6-oxohexyl]amino]-8-oxooctyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoyl]amino]-8-methyl-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosane-3,6,10,13-tetracarboxylate.

What is the SMILES notation for tetratert-butyl 1-[[5-[[(2R)-1-[[(2R)-1-[[8-[[(5S)-5-[[(2S)-1,5-bis(2-methylpropoxy)-1,5-dioxopentan-2-yl]carbamoylamino]-6-cyclononyloxy-6-oxohexyl]amino]-8-oxooctyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoyl]amino]-8-methyl-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosane-3,6,10,13-tetracarboxylate?

The canonical SMILES for tetratert-butyl 1-[[5-[[(2R)-1-[[(2R)-1-[[8-[[(5S)-5-[[(2S)-1,5-bis(2-methylpropoxy)-1,5-dioxopentan-2-yl]carbamoylamino]-6-cyclononyloxy-6-oxohexyl]amino]-8-oxooctyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoyl]amino]-8-methyl-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosane-3,6,10,13-tetracarboxylate is CC(C)COC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)CCCCCCCNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)CCCC(=O)NC12CNCCNCC(C)(CN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)C1)CN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)C2)C(=O)OC1CCCCCCCC1)C(=O)OCC(C)C.

What is the InChIKey of tetratert-butyl 1-[[5-[[(2R)-1-[[(2R)-1-[[8-[[(5S)-5-[[(2S)-1,5-bis(2-methylpropoxy)-1,5-dioxopentan-2-yl]carbamoylamino]-6-cyclononyloxy-6-oxohexyl]amino]-8-oxooctyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoyl]amino]-8-methyl-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosane-3,6,10,13-tetracarboxylate?

The InChIKey is LTJOYPCSAVLBLF-JTYGFTDGSA-N. The full InChI is InChI=1S/C95H157N13O20/c1-68(2)60-122-80(112)49-48-74(83(115)123-61-69(3)4)103-85(117)102-73(84(116)124-72-42-31-21-18-19-22-32-43-72)44-34-36-50-98-77(109)45-33-23-20-24-35-51-99-81(113)75(58-70-38-27-25-28-39-70)101-82(114)76(59-71-40-29-26-30-41-71)100-78(110)46-37-47-79(111)104-95-63-97-53-52-96-62-94(17,64-105(86(118)125-90(5,6)7)54-56-107(66-95)88(120)127-92(11,12)13)65-106(87(119)126-91(8,9)10)55-57-108(67-95)89(121)128-93(14,15)16/h25-30,38-41,68-69,72-76,96-97H,18-24,31-37,42-67H2,1-17H3,(H,98,109)(H,99,113)(H,100,110)(H,101,114)(H,104,111)(H2,102,103,117)/t73-,74-,75+,76+,94?,95?/m0/s1.

What are the key properties of tetratert-butyl 1-[[5-[[(2R)-1-[[(2R)-1-[[8-[[(5S)-5-[[(2S)-1,5-bis(2-methylpropoxy)-1,5-dioxopentan-2-yl]carbamoylamino]-6-cyclononyloxy-6-oxohexyl]amino]-8-oxooctyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoyl]amino]-8-methyl-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosane-3,6,10,13-tetracarboxylate?

tetratert-butyl 1-[[5-[[(2R)-1-[[(2R)-1-[[8-[[(5S)-5-[[(2S)-1,5-bis(2-methylpropoxy)-1,5-dioxopentan-2-yl]carbamoylamino]-6-cyclononyloxy-6-oxohexyl]amino]-8-oxooctyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoyl]amino]-8-methyl-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosane-3,6,10,13-tetracarboxylate has a molecular weight of 1801.37 g/mol, XLogP of 11.63, 38 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for tetratert-butyl 1-[[5-[[(2R)-1-[[(2R)-1-[[8-[[(5S)-5-[[(2S)-1,5-bis(2-methylpropoxy)-1,5-dioxopentan-2-yl]carbamoylamino]-6-cyclononyloxy-6-oxohexyl]amino]-8-oxooctyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoyl]amino]-8-methyl-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosane-3,6,10,13-tetracarboxylate is sourced from PubChem (CID 167159512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).