5-[[4-[[5-[[4-[[4-[[5-[[4-[[4-[[5-[[4-[[4-[[5-[[4-[[4-[(5-amino-1-methoxy-1,5-dioxopentan-2-yl)amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-5-oxo-2-(tetradecanoylamino)pentanoic acid

C94H144N16O46 — CID 177284939

About 5-[[4-[[5-[[4-[[4-[[5-[[4-[[4-[[5-[[4-[[4-[[5-[[4-[[4-[(5-amino-1-methoxy-1,5-dioxopentan-2-yl)amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-5-oxo-2-(tetradecanoylamino)pentanoic acid

5-[[4-[[5-[[4-[[4-[[5-[[4-[[4-[[5-[[4-[[4-[[5-[[4-[[4-[(5-amino-1-methoxy-1,5-dioxopentan-2-yl)amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-5-oxo-2-(tetradecanoylamino)pentanoic acid (PubChem CID 177284939) has the molecular formula C94H144N16O46 and a molecular weight of 2234.25 g/mol. Its IUPAC name is 5-[[4-[[5-[[4-[[4-[[5-[[4-[[4-[[5-[[4-[[4-[[5-[[4-[[4-[(5-amino-1-methoxy-1,5-dioxopentan-2-yl)amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-5-oxo-2-(tetradecanoylamino)pentanoic acid.

Molecular Properties

• Compound Name: 5-[[4-[[5-[[4-[[4-[[5-[[4-[[4-[[5-[[4-[[4-[[5-[[4-[[4-[(5-amino-1-methoxy-1,5-dioxopentan-2-yl)amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-5-oxo-2-(tetradecanoylamino)pentanoic acid
• PubChem CID: 177284939
• Molecular Formula: C94H144N16O46
• Molecular Weight: 2234.25 g/mol
• Exact Mass: 2232.94
• IUPAC Name: 5-[[4-[[5-[[4-[[4-[[5-[[4-[[4-[[5-[[4-[[4-[[5-[[4-[[4-[(5-amino-1-methoxy-1,5-dioxopentan-2-yl)amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-5-oxo-2-(tetradecanoylamino)pentanoic acid
• SMILES: CCCCCCCCCCCCCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(N)=O)C(=O)OC)C(=O)O)C(=O)O)C(=O)OC)C(=O)O)C(=O)O)C(=O)OC)C(=O)O)C(=O)O)C(=O)OC)C(=O)O)C(=O)O)C(=O)OC)C(=O)O)C(=O)O
• InChI: InChI=1S/C94H144N16O46/c1-7-8-9-10-11-12-13-14-15-16-17-18-65(112)96-49(80(127)128)20-35-66(113)97-55(86(139)140)26-41-76(123)107-60(91(148)153-3)30-45-72(119)103-51(82(131)132)22-37-68(115)99-57(88(143)144)28-43-78(125)109-62(93(150)155-5)32-47-74(121)105-53(84(135)136)24-39-70(117)101-58(89(145)146)29-44-79(126)110-63(94(151)156-6)33-48-73(120)104-52(83(133)134)23-38-69(116)100-56(87(141)142)27-42-77(124)108-61(92(149)154-4)31-46-71(118)102-50(81(129)130)21-36-67(114)98-54(85(137)138)25-40-75(122)106-59(90(147)152-2)19-34-64(95)111/h49-63H,7-48H2,1-6H3,(H2,95,111)(H,96,112)(H,97,113)(H,98,114)(H,99,115)(H,100,116)(H,101,117)(H,102,118)(H,103,119)(H,104,120)(H,105,121)(H,106,122)(H,107,123)(H,108,124)(H,109,125)(H,110,126)(H,127,128)(H,129,130)(H,131,132)(H,133,134)(H,135,136)(H,137,138)(H,139,140)(H,141,142)(H,143,144)(H,145,146)
• InChIKey: AUGRDWXFLOHZLK-UHFFFAOYSA-N
• XLogP: -5.14
• TPSA: 984.09 Ų
• H-Bond Donors: 26
• H-Bond Acceptors: 36
• Rotatable Bonds: 87
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2234.25
LogP ≤ 5	-5.14
H-Bond Donors ≤ 5	26
H-Bond Acceptors ≤ 10	36

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 5-[[4-[[5-[[4-[[4-[[5-[[4-[[4-[[5-[[4-[[4-[[5-[[4-[[4-[(5-amino-1-methoxy-1,5-dioxopentan-2-yl)amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-5-oxo-2-(tetradecanoylamino)pentanoic acid?

The IUPAC name of 5-[[4-[[5-[[4-[[4-[[5-[[4-[[4-[[5-[[4-[[4-[[5-[[4-[[4-[(5-amino-1-methoxy-1,5-dioxopentan-2-yl)amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-5-oxo-2-(tetradecanoylamino)pentanoic acid (CID 177284939) is 5-[[4-[[5-[[4-[[4-[[5-[[4-[[4-[[5-[[4-[[4-[[5-[[4-[[4-[(5-amino-1-methoxy-1,5-dioxopentan-2-yl)amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-5-oxo-2-(tetradecanoylamino)pentanoic acid.

What is the SMILES notation for 5-[[4-[[5-[[4-[[4-[[5-[[4-[[4-[[5-[[4-[[4-[[5-[[4-[[4-[(5-amino-1-methoxy-1,5-dioxopentan-2-yl)amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-5-oxo-2-(tetradecanoylamino)pentanoic acid?

The canonical SMILES for 5-[[4-[[5-[[4-[[4-[[5-[[4-[[4-[[5-[[4-[[4-[[5-[[4-[[4-[(5-amino-1-methoxy-1,5-dioxopentan-2-yl)amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-5-oxo-2-(tetradecanoylamino)pentanoic acid is CCCCCCCCCCCCCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(N)=O)C(=O)OC)C(=O)O)C(=O)O)C(=O)OC)C(=O)O)C(=O)O)C(=O)OC)C(=O)O)C(=O)O)C(=O)OC)C(=O)O)C(=O)O)C(=O)OC)C(=O)O)C(=O)O.

What is the InChIKey of 5-[[4-[[5-[[4-[[4-[[5-[[4-[[4-[[5-[[4-[[4-[[5-[[4-[[4-[(5-amino-1-methoxy-1,5-dioxopentan-2-yl)amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-5-oxo-2-(tetradecanoylamino)pentanoic acid?

The InChIKey is AUGRDWXFLOHZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H144N16O46/c1-7-8-9-10-11-12-13-14-15-16-17-18-65(112)96-49(80(127)128)20-35-66(113)97-55(86(139)140)26-41-76(123)107-60(91(148)153-3)30-45-72(119)103-51(82(131)132)22-37-68(115)99-57(88(143)144)28-43-78(125)109-62(93(150)155-5)32-47-74(121)105-53(84(135)136)24-39-70(117)101-58(89(145)146)29-44-79(126)110-63(94(151)156-6)33-48-73(120)104-52(83(133)134)23-38-69(116)100-56(87(141)142)27-42-77(124)108-61(92(149)154-4)31-46-71(118)102-50(81(129)130)21-36-67(114)98-54(85(137)138)25-40-75(122)106-59(90(147)152-2)19-34-64(95)111/h49-63H,7-48H2,1-6H3,(H2,95,111)(H,96,112)(H,97,113)(H,98,114)(H,99,115)(H,100,116)(H,101,117)(H,102,118)(H,103,119)(H,104,120)(H,105,121)(H,106,122)(H,107,123)(H,108,124)(H,109,125)(H,110,126)(H,127,128)(H,129,130)(H,131,132)(H,133,134)(H,135,136)(H,137,138)(H,139,140)(H,141,142)(H,143,144)(H,145,146).

What are the key properties of 5-[[4-[[5-[[4-[[4-[[5-[[4-[[4-[[5-[[4-[[4-[[5-[[4-[[4-[(5-amino-1-methoxy-1,5-dioxopentan-2-yl)amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-5-oxo-2-(tetradecanoylamino)pentanoic acid?

5-[[4-[[5-[[4-[[4-[[5-[[4-[[4-[[5-[[4-[[4-[[5-[[4-[[4-[(5-amino-1-methoxy-1,5-dioxopentan-2-yl)amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-5-oxo-2-(tetradecanoylamino)pentanoic acid has a molecular weight of 2234.25 g/mol, XLogP of -5.14, 87 rotatable bonds, 26 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[[5-[[4-[[4-[[5-[[4-[[4-[[5-[[4-[[4-[[5-[[4-[[4-[(5-amino-1-methoxy-1,5-dioxopentan-2-yl)amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-5-oxo-2-(tetradecanoylamino)pentanoic acid is sourced from PubChem (CID 177284939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).