tert-butyl (4S)-4-[[(2S)-6-[[3-[3-[2-[2-[(5R)-5-[[(2S)-6-[[2-(4-iodophenyl)acetyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoyl]-3-oxodecoxy]ethoxymethoxymethoxymethoxymethoxy]ethyl]triazol-4-yl]phenyl]carbamoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]-5,5-dimethylhexanoate;carbon dioxide

C70H110IN9O19 — CID 167695233

About tert-butyl (4S)-4-[[(2S)-6-[[3-[3-[2-[2-[(5R)-5-[[(2S)-6-[[2-(4-iodophenyl)acetyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoyl]-3-oxodecoxy]ethoxymethoxymethoxymethoxymethoxy]ethyl]triazol-4-yl]phenyl]carbamoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]-5,5-dimethylhexanoate;carbon dioxide

tert-butyl (4S)-4-[[(2S)-6-[[3-[3-[2-[2-[(5R)-5-[[(2S)-6-[[2-(4-iodophenyl)acetyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoyl]-3-oxodecoxy]ethoxymethoxymethoxymethoxymethoxy]ethyl]triazol-4-yl]phenyl]carbamoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]-5,5-dimethylhexanoate;carbon dioxide (PubChem CID 167695233) has the molecular formula C70H110IN9O19 and a molecular weight of 1508.60 g/mol. Its IUPAC name is tert-butyl (4S)-4-[[(2S)-6-[[3-[3-[2-[2-[(5R)-5-[[(2S)-6-[[2-(4-iodophenyl)acetyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoyl]-3-oxodecoxy]ethoxymethoxymethoxymethoxymethoxy]ethyl]triazol-4-yl]phenyl]carbamoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]-5,5-dimethylhexanoate;carbon dioxide.

Molecular Properties

• Compound Name: tert-butyl (4S)-4-[[(2S)-6-[[3-[3-[2-[2-[(5R)-5-[[(2S)-6-[[2-(4-iodophenyl)acetyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoyl]-3-oxodecoxy]ethoxymethoxymethoxymethoxymethoxy]ethyl]triazol-4-yl]phenyl]carbamoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]-5,5-dimethylhexanoate;carbon dioxide
• PubChem CID: 167695233
• Molecular Formula: C70H110IN9O19
• Molecular Weight: 1508.60 g/mol
• Exact Mass: 1507.70
• IUPAC Name: tert-butyl (4S)-4-[[(2S)-6-[[3-[3-[2-[2-[(5R)-5-[[(2S)-6-[[2-(4-iodophenyl)acetyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoyl]-3-oxodecoxy]ethoxymethoxymethoxymethoxymethoxy]ethyl]triazol-4-yl]phenyl]carbamoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]-5,5-dimethylhexanoate;carbon dioxide
• SMILES: CCCCC[C@H](CC(=O)CCOCCOCOCOCOCOCCn1nncc1-c1cccc(NC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(C)(C)C)C(=O)OC(C)(C)C)c1)C(=O)N[C@@H](CCCCNC(=O)Cc1ccc(I)cc1)C(=O)OC(C)(C)C.O=C=O
• InChI: InChI=1S/C69H110IN9O17.CO2/c1-14-15-16-22-51(61(83)75-55(62(84)95-68(8,9)10)25-17-19-34-71-59(81)41-49-27-29-52(70)30-28-49)43-54(80)33-37-88-39-40-90-46-92-48-93-47-91-45-89-38-36-79-57(44-73-78-79)50-23-21-24-53(42-50)74-64(86)72-35-20-18-26-56(63(85)96-69(11,12)13)76-65(87)77-58(66(2,3)4)31-32-60(82)94-67(5,6)7;2-1-3/h21,23-24,27-30,42,44,51,55-56,58H,14-20,22,25-26,31-41,43,45-48H2,1-13H3,(H,71,81)(H,75,83)(H2,72,74,86)(H2,76,77,87);/t51-,55+,56+,58+;/m1./s1
• InChIKey: XNZMUUPMYJEDNM-KGHZIOKSSA-N
• XLogP: 9.64
• TPSA: 356.66 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 46
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1508.60
LogP ≤ 5	9.64
H-Bond Donors ≤ 5	6
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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[[(2S)-6-[[3-[3-[2-[2-[(5R)-5-[[(2S)-6-[[2-(4-iodophenyl)acetyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoyl]-3-oxodecoxy]ethoxymethoxymethoxymethoxymethoxy]ethyl]triazol-4-yl]phenyl]carbamoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]-5,5-dimethylhexanoate;carbon dioxide?

The IUPAC name of tert-butyl (4S)-4-[[(2S)-6-[[3-[3-[2-[2-[(5R)-5-[[(2S)-6-[[2-(4-iodophenyl)acetyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoyl]-3-oxodecoxy]ethoxymethoxymethoxymethoxymethoxy]ethyl]triazol-4-yl]phenyl]carbamoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]-5,5-dimethylhexanoate;carbon dioxide (CID 167695233) is tert-butyl (4S)-4-[[(2S)-6-[[3-[3-[2-[2-[(5R)-5-[[(2S)-6-[[2-(4-iodophenyl)acetyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoyl]-3-oxodecoxy]ethoxymethoxymethoxymethoxymethoxy]ethyl]triazol-4-yl]phenyl]carbamoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]-5,5-dimethylhexanoate;carbon dioxide.

What is the SMILES notation for tert-butyl (4S)-4-[[(2S)-6-[[3-[3-[2-[2-[(5R)-5-[[(2S)-6-[[2-(4-iodophenyl)acetyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoyl]-3-oxodecoxy]ethoxymethoxymethoxymethoxymethoxy]ethyl]triazol-4-yl]phenyl]carbamoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]-5,5-dimethylhexanoate;carbon dioxide?

The canonical SMILES for tert-butyl (4S)-4-[[(2S)-6-[[3-[3-[2-[2-[(5R)-5-[[(2S)-6-[[2-(4-iodophenyl)acetyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoyl]-3-oxodecoxy]ethoxymethoxymethoxymethoxymethoxy]ethyl]triazol-4-yl]phenyl]carbamoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]-5,5-dimethylhexanoate;carbon dioxide is CCCCC[C@H](CC(=O)CCOCCOCOCOCOCOCCn1nncc1-c1cccc(NC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(C)(C)C)C(=O)OC(C)(C)C)c1)C(=O)N[C@@H](CCCCNC(=O)Cc1ccc(I)cc1)C(=O)OC(C)(C)C.O=C=O.

What is the InChIKey of tert-butyl (4S)-4-[[(2S)-6-[[3-[3-[2-[2-[(5R)-5-[[(2S)-6-[[2-(4-iodophenyl)acetyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoyl]-3-oxodecoxy]ethoxymethoxymethoxymethoxymethoxy]ethyl]triazol-4-yl]phenyl]carbamoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]-5,5-dimethylhexanoate;carbon dioxide?

The InChIKey is XNZMUUPMYJEDNM-KGHZIOKSSA-N. The full InChI is InChI=1S/C69H110IN9O17.CO2/c1-14-15-16-22-51(61(83)75-55(62(84)95-68(8,9)10)25-17-19-34-71-59(81)41-49-27-29-52(70)30-28-49)43-54(80)33-37-88-39-40-90-46-92-48-93-47-91-45-89-38-36-79-57(44-73-78-79)50-23-21-24-53(42-50)74-64(86)72-35-20-18-26-56(63(85)96-69(11,12)13)76-65(87)77-58(66(2,3)4)31-32-60(82)94-67(5,6)7;2-1-3/h21,23-24,27-30,42,44,51,55-56,58H,14-20,22,25-26,31-41,43,45-48H2,1-13H3,(H,71,81)(H,75,83)(H2,72,74,86)(H2,76,77,87);/t51-,55+,56+,58+;/m1./s1.

What are the key properties of tert-butyl (4S)-4-[[(2S)-6-[[3-[3-[2-[2-[(5R)-5-[[(2S)-6-[[2-(4-iodophenyl)acetyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoyl]-3-oxodecoxy]ethoxymethoxymethoxymethoxymethoxy]ethyl]triazol-4-yl]phenyl]carbamoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]-5,5-dimethylhexanoate;carbon dioxide?

tert-butyl (4S)-4-[[(2S)-6-[[3-[3-[2-[2-[(5R)-5-[[(2S)-6-[[2-(4-iodophenyl)acetyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoyl]-3-oxodecoxy]ethoxymethoxymethoxymethoxymethoxy]ethyl]triazol-4-yl]phenyl]carbamoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]-5,5-dimethylhexanoate;carbon dioxide has a molecular weight of 1508.60 g/mol, XLogP of 9.64, 46 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S)-4-[[(2S)-6-[[3-[3-[2-[2-[(5R)-5-[[(2S)-6-[[2-(4-iodophenyl)acetyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoyl]-3-oxodecoxy]ethoxymethoxymethoxymethoxymethoxy]ethyl]triazol-4-yl]phenyl]carbamoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]-5,5-dimethylhexanoate;carbon dioxide is sourced from PubChem (CID 167695233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).