tert-butyl 3-[2-[2-[2-[[1-[[3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]propanoate;3-[2-[2-[2-[[1-[[3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid

C110H124N12O16 — CID 157089399

About tert-butyl 3-[2-[2-[2-[[1-[[3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]propanoate;3-[2-[2-[2-[[1-[[3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid

tert-butyl 3-[2-[2-[2-[[1-[[3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]propanoate;3-[2-[2-[2-[[1-[[3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid (PubChem CID 157089399) has the molecular formula C110H124N12O16 and a molecular weight of 1870.27 g/mol. Its IUPAC name is tert-butyl 3-[2-[2-[2-[[1-[[3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]propanoate;3-[2-[2-[2-[[1-[[3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[2-[2-[[1-[[3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]propanoate;3-[2-[2-[2-[[1-[[3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid
• PubChem CID: 157089399
• Molecular Formula: C110H124N12O16
• Molecular Weight: 1870.27 g/mol
• Exact Mass: 1868.93
• IUPAC Name: tert-butyl 3-[2-[2-[2-[[1-[[3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]propanoate;3-[2-[2-[2-[[1-[[3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid
• SMILES: CC(C)(C)OC(=O)CCOCCOCCOCCNC(=O)c1cccc2c1ccn2Cc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)NC3CCCc4ccccc43)ccn2)c1.O=C(O)CCOCCOCCOCCNC(=O)c1cccc2c1ccn2Cc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)NC3CCCc4ccccc43)ccn2)c1
• InChI: InChI=1S/C57H66N6O8.C53H58N6O8/c1-57(2,3)71-53(64)24-30-68-32-34-70-35-33-69-31-26-59-56(67)47-17-11-19-52-46(47)23-29-63(52)39-40-12-9-15-42(36-40)54(65)61-50-21-20-44(62-27-7-4-8-28-62)38-48(50)51-37-43(22-25-58-51)55(66)60-49-18-10-14-41-13-5-6-16-45(41)49;60-50(61)21-27-65-29-31-67-32-30-66-28-23-55-53(64)44-14-8-16-49-43(44)20-26-59(49)36-37-9-6-12-39(33-37)51(62)57-47-18-17-41(58-24-4-1-5-25-58)35-45(47)48-34-40(19-22-54-48)52(63)56-46-15-7-11-38-10-2-3-13-42(38)46/h5-6,9,11-13,15-17,19-23,25,29,36-38,49H,4,7-8,10,14,18,24,26-28,30-35,39H2,1-3H3,(H,59,67)(H,60,66)(H,61,65);2-3,6,8-10,12-14,16-20,22,26,33-35,46H,1,4-5,7,11,15,21,23-25,27-32,36H2,(H,55,64)(H,56,63)(H,57,62)(H,60,61)
• InChIKey: AEMFNHMGBJLYQG-UHFFFAOYSA-N
• XLogP: 17.37
• TPSA: 335.70 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 21
• Rotatable Bonds: 42
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1870.27
LogP ≤ 5	17.37
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[2-[2-[[1-[[3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]propanoate;3-[2-[2-[2-[[1-[[3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid?

The IUPAC name of tert-butyl 3-[2-[2-[2-[[1-[[3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]propanoate;3-[2-[2-[2-[[1-[[3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid (CID 157089399) is tert-butyl 3-[2-[2-[2-[[1-[[3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]propanoate;3-[2-[2-[2-[[1-[[3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid.

What is the SMILES notation for tert-butyl 3-[2-[2-[2-[[1-[[3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]propanoate;3-[2-[2-[2-[[1-[[3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid?

The canonical SMILES for tert-butyl 3-[2-[2-[2-[[1-[[3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]propanoate;3-[2-[2-[2-[[1-[[3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid is CC(C)(C)OC(=O)CCOCCOCCOCCNC(=O)c1cccc2c1ccn2Cc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)NC3CCCc4ccccc43)ccn2)c1.O=C(O)CCOCCOCCOCCNC(=O)c1cccc2c1ccn2Cc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)NC3CCCc4ccccc43)ccn2)c1.

What is the InChIKey of tert-butyl 3-[2-[2-[2-[[1-[[3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]propanoate;3-[2-[2-[2-[[1-[[3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid?

The InChIKey is AEMFNHMGBJLYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H66N6O8.C53H58N6O8/c1-57(2,3)71-53(64)24-30-68-32-34-70-35-33-69-31-26-59-56(67)47-17-11-19-52-46(47)23-29-63(52)39-40-12-9-15-42(36-40)54(65)61-50-21-20-44(62-27-7-4-8-28-62)38-48(50)51-37-43(22-25-58-51)55(66)60-49-18-10-14-41-13-5-6-16-45(41)49;60-50(61)21-27-65-29-31-67-32-30-66-28-23-55-53(64)44-14-8-16-49-43(44)20-26-59(49)36-37-9-6-12-39(33-37)51(62)57-47-18-17-41(58-24-4-1-5-25-58)35-45(47)48-34-40(19-22-54-48)52(63)56-46-15-7-11-38-10-2-3-13-42(38)46/h5-6,9,11-13,15-17,19-23,25,29,36-38,49H,4,7-8,10,14,18,24,26-28,30-35,39H2,1-3H3,(H,59,67)(H,60,66)(H,61,65);2-3,6,8-10,12-14,16-20,22,26,33-35,46H,1,4-5,7,11,15,21,23-25,27-32,36H2,(H,55,64)(H,56,63)(H,57,62)(H,60,61).

What are the key properties of tert-butyl 3-[2-[2-[2-[[1-[[3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]propanoate;3-[2-[2-[2-[[1-[[3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid?

tert-butyl 3-[2-[2-[2-[[1-[[3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]propanoate;3-[2-[2-[2-[[1-[[3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid has a molecular weight of 1870.27 g/mol, XLogP of 17.37, 42 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-[2-[2-[[1-[[3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]propanoate;3-[2-[2-[2-[[1-[[3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 157089399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).