[5-[(2S)-4-[4-[1-[6-(2-amino-3-methylbutanoyl)oxyhexanoyloxymethyl]-2-oxoquinolin-3-yl]piperidin-1-yl]-2-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-4-oxobutyl]-7-methylindazol-2-yl]methyl 6-(2-amino-3-methylbutanoyl)oxyhexanoate;[7-methyl-5-[(2S)-2-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-4-oxo-4-[4-(3-oxo-4H-naphthalen-2-yl)piperidin-1-yl]butyl]indazol-1-yl]methyl 6-[(2S)-2-amino-3-methylbutanoyl]oxyhexanoate;[7-methyl-5-[(2S)-2-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-4-oxo-4-[4-(3-oxo-4H-naphthalen-2-yl)piperidin-1-yl]butyl]indazol-2-yl]methyl 6-[(2S)-2-amino-3-methylbutanoyl]oxyhexanoate

C161H227N23O25 — CID 163894817

About [5-[(2S)-4-[4-[1-[6-(2-amino-3-methylbutanoyl)oxyhexanoyloxymethyl]-2-oxoquinolin-3-yl]piperidin-1-yl]-2-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-4-oxobutyl]-7-methylindazol-2-yl]methyl 6-(2-amino-3-methylbutanoyl)oxyhexanoate;[7-methyl-5-[(2S)-2-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-4-oxo-4-[4-(3-oxo-4H-naphthalen-2-yl)piperidin-1-yl]butyl]indazol-1-yl]methyl 6-[(2S)-2-amino-3-methylbutanoyl]oxyhexanoate;[7-methyl-5-[(2S)-2-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-4-oxo-4-[4-(3-oxo-4H-naphthalen-2-yl)piperidin-1-yl]butyl]indazol-2-yl]methyl 6-[(2S)-2-amino-3-methylbutanoyl]oxyhexanoate

[5-[(2S)-4-[4-[1-[6-(2-amino-3-methylbutanoyl)oxyhexanoyloxymethyl]-2-oxoquinolin-3-yl]piperidin-1-yl]-2-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-4-oxobutyl]-7-methylindazol-2-yl]methyl 6-(2-amino-3-methylbutanoyl)oxyhexanoate;[7-methyl-5-[(2S)-2-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-4-oxo-4-[4-(3-oxo-4H-naphthalen-2-yl)piperidin-1-yl]butyl]indazol-1-yl]methyl 6-[(2S)-2-amino-3-methylbutanoyl]oxyhexanoate;[7-methyl-5-[(2S)-2-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-4-oxo-4-[4-(3-oxo-4H-naphthalen-2-yl)piperidin-1-yl]butyl]indazol-2-yl]methyl 6-[(2S)-2-amino-3-methylbutanoyl]oxyhexanoate (PubChem CID 163894817) has the molecular formula C161H227N23O25 and a molecular weight of 2884.72 g/mol. Its IUPAC name is [5-[(2S)-4-[4-[1-[6-(2-amino-3-methylbutanoyl)oxyhexanoyloxymethyl]-2-oxoquinolin-3-yl]piperidin-1-yl]-2-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-4-oxobutyl]-7-methylindazol-2-yl]methyl 6-(2-amino-3-methylbutanoyl)oxyhexanoate;[7-methyl-5-[(2S)-2-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-4-oxo-4-[4-(3-oxo-4H-naphthalen-2-yl)piperidin-1-yl]butyl]indazol-1-yl]methyl 6-[(2S)-2-amino-3-methylbutanoyl]oxyhexanoate;[7-methyl-5-[(2S)-2-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-4-oxo-4-[4-(3-oxo-4H-naphthalen-2-yl)piperidin-1-yl]butyl]indazol-2-yl]methyl 6-[(2S)-2-amino-3-methylbutanoyl]oxyhexanoate.

Molecular Properties

• Compound Name: [5-[(2S)-4-[4-[1-[6-(2-amino-3-methylbutanoyl)oxyhexanoyloxymethyl]-2-oxoquinolin-3-yl]piperidin-1-yl]-2-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-4-oxobutyl]-7-methylindazol-2-yl]methyl 6-(2-amino-3-methylbutanoyl)oxyhexanoate;[7-methyl-5-[(2S)-2-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-4-oxo-4-[4-(3-oxo-4H-naphthalen-2-yl)piperidin-1-yl]butyl]indazol-1-yl]methyl 6-[(2S)-2-amino-3-methylbutanoyl]oxyhexanoate;[7-methyl-5-[(2S)-2-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-4-oxo-4-[4-(3-oxo-4H-naphthalen-2-yl)piperidin-1-yl]butyl]indazol-2-yl]methyl 6-[(2S)-2-amino-3-methylbutanoyl]oxyhexanoate
• PubChem CID: 163894817
• Molecular Formula: C161H227N23O25
• Molecular Weight: 2884.72 g/mol
• Exact Mass: 2882.72
• IUPAC Name: [5-[(2S)-4-[4-[1-[6-(2-amino-3-methylbutanoyl)oxyhexanoyloxymethyl]-2-oxoquinolin-3-yl]piperidin-1-yl]-2-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-4-oxobutyl]-7-methylindazol-2-yl]methyl 6-(2-amino-3-methylbutanoyl)oxyhexanoate;[7-methyl-5-[(2S)-2-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-4-oxo-4-[4-(3-oxo-4H-naphthalen-2-yl)piperidin-1-yl]butyl]indazol-1-yl]methyl 6-[(2S)-2-amino-3-methylbutanoyl]oxyhexanoate;[7-methyl-5-[(2S)-2-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-4-oxo-4-[4-(3-oxo-4H-naphthalen-2-yl)piperidin-1-yl]butyl]indazol-2-yl]methyl 6-[(2S)-2-amino-3-methylbutanoyl]oxyhexanoate
• SMILES: Cc1cc(C[C@@H](CC(=O)N2CCC(C3=Cc4ccccc4CC3=O)CC2)C(=O)N2CCN(C3CCN(C)CC3)CC2)cc2cn(COC(=O)CCCCCOC(=O)[C@@H](N)C(C)C)nc12.Cc1cc(C[C@@H](CC(=O)N2CCC(C3=Cc4ccccc4CC3=O)CC2)C(=O)N2CCN(C3CCN(C)CC3)CC2)cc2cnn(COC(=O)CCCCCOC(=O)[C@@H](N)C(C)C)c12.Cc1cc(C[C@@H](CC(=O)N2CCC(c3cc4ccccc4n(COC(=O)CCCCCOC(=O)C(N)C(C)C)c3=O)CC2)C(=O)N2CCN(C3CCN(C)CC3)CC2)cc2cn(COC(=O)CCCCCOC(=O)C(N)C(C)C)nc12
• InChI: InChI=1S/C61H89N9O11.2C50H69N7O7/c1-41(2)55(62)60(76)78-31-13-7-9-17-53(72)80-39-69-38-48-35-44(33-43(5)57(48)64-69)34-47(58(74)68-29-27-66(28-30-68)49-21-23-65(6)24-22-49)37-52(71)67-25-19-45(20-26-67)50-36-46-15-11-12-16-51(46)70(59(50)75)40-81-54(73)18-10-8-14-32-79-61(77)56(63)42(3)4;1-34(2)47(51)50(62)63-25-9-5-6-12-46(60)64-33-57-32-41-28-36(26-35(3)48(41)52-57)27-40(49(61)56-23-21-54(22-24-56)42-15-17-53(4)18-16-42)31-45(59)55-19-13-37(14-20-55)43-29-38-10-7-8-11-39(38)30-44(43)58;1-34(2)47(51)50(62)63-25-9-5-6-12-46(60)64-33-57-48-35(3)26-36(28-41(48)32-52-57)27-40(49(61)56-23-21-54(22-24-56)42-15-17-53(4)18-16-42)31-45(59)55-19-13-37(14-20-55)43-29-38-10-7-8-11-39(38)30-44(43)58/h11-12,15-16,33,35-36,38,41-42,45,47,49,55-56H,7-10,13-14,17-32,34,37,39-40,62-63H2,1-6H3;2*7-8,10-11,26,28-29,32,34,37,40,42,47H,5-6,9,12-25,27,30-31,33,51H2,1-4H3/t47-,55?,56?;2*40-,47-/m000/s1
• InChIKey: QERPLMIZIPTYBS-GZCLYCJDSA-N
• XLogP: 16.36
• TPSA: 565.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 42
• Rotatable Bonds: 61
• Heavy Atoms: 209
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2884.72
LogP ≤ 5	16.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	42

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-[(2S)-4-[4-[1-[6-(2-amino-3-methylbutanoyl)oxyhexanoyloxymethyl]-2-oxoquinolin-3-yl]piperidin-1-yl]-2-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-4-oxobutyl]-7-methylindazol-2-yl]methyl 6-(2-amino-3-methylbutanoyl)oxyhexanoate;[7-methyl-5-[(2S)-2-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-4-oxo-4-[4-(3-oxo-4H-naphthalen-2-yl)piperidin-1-yl]butyl]indazol-1-yl]methyl 6-[(2S)-2-amino-3-methylbutanoyl]oxyhexanoate;[7-methyl-5-[(2S)-2-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-4-oxo-4-[4-(3-oxo-4H-naphthalen-2-yl)piperidin-1-yl]butyl]indazol-2-yl]methyl 6-[(2S)-2-amino-3-methylbutanoyl]oxyhexanoate?

The IUPAC name of [5-[(2S)-4-[4-[1-[6-(2-amino-3-methylbutanoyl)oxyhexanoyloxymethyl]-2-oxoquinolin-3-yl]piperidin-1-yl]-2-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-4-oxobutyl]-7-methylindazol-2-yl]methyl 6-(2-amino-3-methylbutanoyl)oxyhexanoate;[7-methyl-5-[(2S)-2-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-4-oxo-4-[4-(3-oxo-4H-naphthalen-2-yl)piperidin-1-yl]butyl]indazol-1-yl]methyl 6-[(2S)-2-amino-3-methylbutanoyl]oxyhexanoate;[7-methyl-5-[(2S)-2-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-4-oxo-4-[4-(3-oxo-4H-naphthalen-2-yl)piperidin-1-yl]butyl]indazol-2-yl]methyl 6-[(2S)-2-amino-3-methylbutanoyl]oxyhexanoate (CID 163894817) is [5-[(2S)-4-[4-[1-[6-(2-amino-3-methylbutanoyl)oxyhexanoyloxymethyl]-2-oxoquinolin-3-yl]piperidin-1-yl]-2-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-4-oxobutyl]-7-methylindazol-2-yl]methyl 6-(2-amino-3-methylbutanoyl)oxyhexanoate;[7-methyl-5-[(2S)-2-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-4-oxo-4-[4-(3-oxo-4H-naphthalen-2-yl)piperidin-1-yl]butyl]indazol-1-yl]methyl 6-[(2S)-2-amino-3-methylbutanoyl]oxyhexanoate;[7-methyl-5-[(2S)-2-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-4-oxo-4-[4-(3-oxo-4H-naphthalen-2-yl)piperidin-1-yl]butyl]indazol-2-yl]methyl 6-[(2S)-2-amino-3-methylbutanoyl]oxyhexanoate.

What is the SMILES notation for [5-[(2S)-4-[4-[1-[6-(2-amino-3-methylbutanoyl)oxyhexanoyloxymethyl]-2-oxoquinolin-3-yl]piperidin-1-yl]-2-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-4-oxobutyl]-7-methylindazol-2-yl]methyl 6-(2-amino-3-methylbutanoyl)oxyhexanoate;[7-methyl-5-[(2S)-2-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-4-oxo-4-[4-(3-oxo-4H-naphthalen-2-yl)piperidin-1-yl]butyl]indazol-1-yl]methyl 6-[(2S)-2-amino-3-methylbutanoyl]oxyhexanoate;[7-methyl-5-[(2S)-2-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-4-oxo-4-[4-(3-oxo-4H-naphthalen-2-yl)piperidin-1-yl]butyl]indazol-2-yl]methyl 6-[(2S)-2-amino-3-methylbutanoyl]oxyhexanoate?

The canonical SMILES for [5-[(2S)-4-[4-[1-[6-(2-amino-3-methylbutanoyl)oxyhexanoyloxymethyl]-2-oxoquinolin-3-yl]piperidin-1-yl]-2-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-4-oxobutyl]-7-methylindazol-2-yl]methyl 6-(2-amino-3-methylbutanoyl)oxyhexanoate;[7-methyl-5-[(2S)-2-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-4-oxo-4-[4-(3-oxo-4H-naphthalen-2-yl)piperidin-1-yl]butyl]indazol-1-yl]methyl 6-[(2S)-2-amino-3-methylbutanoyl]oxyhexanoate;[7-methyl-5-[(2S)-2-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-4-oxo-4-[4-(3-oxo-4H-naphthalen-2-yl)piperidin-1-yl]butyl]indazol-2-yl]methyl 6-[(2S)-2-amino-3-methylbutanoyl]oxyhexanoate is Cc1cc(C[C@@H](CC(=O)N2CCC(C3=Cc4ccccc4CC3=O)CC2)C(=O)N2CCN(C3CCN(C)CC3)CC2)cc2cn(COC(=O)CCCCCOC(=O)[C@@H](N)C(C)C)nc12.Cc1cc(C[C@@H](CC(=O)N2CCC(C3=Cc4ccccc4CC3=O)CC2)C(=O)N2CCN(C3CCN(C)CC3)CC2)cc2cnn(COC(=O)CCCCCOC(=O)[C@@H](N)C(C)C)c12.Cc1cc(C[C@@H](CC(=O)N2CCC(c3cc4ccccc4n(COC(=O)CCCCCOC(=O)C(N)C(C)C)c3=O)CC2)C(=O)N2CCN(C3CCN(C)CC3)CC2)cc2cn(COC(=O)CCCCCOC(=O)C(N)C(C)C)nc12.

What is the InChIKey of [5-[(2S)-4-[4-[1-[6-(2-amino-3-methylbutanoyl)oxyhexanoyloxymethyl]-2-oxoquinolin-3-yl]piperidin-1-yl]-2-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-4-oxobutyl]-7-methylindazol-2-yl]methyl 6-(2-amino-3-methylbutanoyl)oxyhexanoate;[7-methyl-5-[(2S)-2-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-4-oxo-4-[4-(3-oxo-4H-naphthalen-2-yl)piperidin-1-yl]butyl]indazol-1-yl]methyl 6-[(2S)-2-amino-3-methylbutanoyl]oxyhexanoate;[7-methyl-5-[(2S)-2-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-4-oxo-4-[4-(3-oxo-4H-naphthalen-2-yl)piperidin-1-yl]butyl]indazol-2-yl]methyl 6-[(2S)-2-amino-3-methylbutanoyl]oxyhexanoate?

The InChIKey is QERPLMIZIPTYBS-GZCLYCJDSA-N. The full InChI is InChI=1S/C61H89N9O11.2C50H69N7O7/c1-41(2)55(62)60(76)78-31-13-7-9-17-53(72)80-39-69-38-48-35-44(33-43(5)57(48)64-69)34-47(58(74)68-29-27-66(28-30-68)49-21-23-65(6)24-22-49)37-52(71)67-25-19-45(20-26-67)50-36-46-15-11-12-16-51(46)70(59(50)75)40-81-54(73)18-10-8-14-32-79-61(77)56(63)42(3)4;1-34(2)47(51)50(62)63-25-9-5-6-12-46(60)64-33-57-32-41-28-36(26-35(3)48(41)52-57)27-40(49(61)56-23-21-54(22-24-56)42-15-17-53(4)18-16-42)31-45(59)55-19-13-37(14-20-55)43-29-38-10-7-8-11-39(38)30-44(43)58;1-34(2)47(51)50(62)63-25-9-5-6-12-46(60)64-33-57-48-35(3)26-36(28-41(48)32-52-57)27-40(49(61)56-23-21-54(22-24-56)42-15-17-53(4)18-16-42)31-45(59)55-19-13-37(14-20-55)43-29-38-10-7-8-11-39(38)30-44(43)58/h11-12,15-16,33,35-36,38,41-42,45,47,49,55-56H,7-10,13-14,17-32,34,37,39-40,62-63H2,1-6H3;2*7-8,10-11,26,28-29,32,34,37,40,42,47H,5-6,9,12-25,27,30-31,33,51H2,1-4H3/t47-,55?,56?;2*40-,47-/m000/s1.

What are the key properties of [5-[(2S)-4-[4-[1-[6-(2-amino-3-methylbutanoyl)oxyhexanoyloxymethyl]-2-oxoquinolin-3-yl]piperidin-1-yl]-2-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-4-oxobutyl]-7-methylindazol-2-yl]methyl 6-(2-amino-3-methylbutanoyl)oxyhexanoate;[7-methyl-5-[(2S)-2-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-4-oxo-4-[4-(3-oxo-4H-naphthalen-2-yl)piperidin-1-yl]butyl]indazol-1-yl]methyl 6-[(2S)-2-amino-3-methylbutanoyl]oxyhexanoate;[7-methyl-5-[(2S)-2-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-4-oxo-4-[4-(3-oxo-4H-naphthalen-2-yl)piperidin-1-yl]butyl]indazol-2-yl]methyl 6-[(2S)-2-amino-3-methylbutanoyl]oxyhexanoate?

[5-[(2S)-4-[4-[1-[6-(2-amino-3-methylbutanoyl)oxyhexanoyloxymethyl]-2-oxoquinolin-3-yl]piperidin-1-yl]-2-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-4-oxobutyl]-7-methylindazol-2-yl]methyl 6-(2-amino-3-methylbutanoyl)oxyhexanoate;[7-methyl-5-[(2S)-2-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-4-oxo-4-[4-(3-oxo-4H-naphthalen-2-yl)piperidin-1-yl]butyl]indazol-1-yl]methyl 6-[(2S)-2-amino-3-methylbutanoyl]oxyhexanoate;[7-methyl-5-[(2S)-2-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-4-oxo-4-[4-(3-oxo-4H-naphthalen-2-yl)piperidin-1-yl]butyl]indazol-2-yl]methyl 6-[(2S)-2-amino-3-methylbutanoyl]oxyhexanoate has a molecular weight of 2884.72 g/mol, XLogP of 16.36, 61 rotatable bonds, 4 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[(2S)-4-[4-[1-[6-(2-amino-3-methylbutanoyl)oxyhexanoyloxymethyl]-2-oxoquinolin-3-yl]piperidin-1-yl]-2-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-4-oxobutyl]-7-methylindazol-2-yl]methyl 6-(2-amino-3-methylbutanoyl)oxyhexanoate;[7-methyl-5-[(2S)-2-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-4-oxo-4-[4-(3-oxo-4H-naphthalen-2-yl)piperidin-1-yl]butyl]indazol-1-yl]methyl 6-[(2S)-2-amino-3-methylbutanoyl]oxyhexanoate;[7-methyl-5-[(2S)-2-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-4-oxo-4-[4-(3-oxo-4H-naphthalen-2-yl)piperidin-1-yl]butyl]indazol-2-yl]methyl 6-[(2S)-2-amino-3-methylbutanoyl]oxyhexanoate is sourced from PubChem (CID 163894817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).