(4R)-8-[2-[2-[2-(7-amino-4,7-dioxoheptoxy)ethoxy]ethoxy]ethoxy]-4-[[6-[4-(4-iodophenyl)butanoylamino]-1-methoxy-1-oxohexan-2-yl]carbamoyl]-6-oxooctanoic acid;(4S)-4-amino-5-[[6-[4-(4-iodophenyl)butanoylamino]-1-methoxy-1-oxohexan-2-yl]amino]-5-oxopentanoic acid;4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxo-N-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]butanamide;methyl 2-[[(2S)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoate;1-methyl-2-(2-phenylethynyl)benzene

C133H182I3N11O32 — CID 160726947

About (4R)-8-[2-[2-[2-(7-amino-4,7-dioxoheptoxy)ethoxy]ethoxy]ethoxy]-4-[[6-[4-(4-iodophenyl)butanoylamino]-1-methoxy-1-oxohexan-2-yl]carbamoyl]-6-oxooctanoic acid;(4S)-4-amino-5-[[6-[4-(4-iodophenyl)butanoylamino]-1-methoxy-1-oxohexan-2-yl]amino]-5-oxopentanoic acid;4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxo-N-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]butanamide;methyl 2-[[(2S)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoate;1-methyl-2-(2-phenylethynyl)benzene

(4R)-8-[2-[2-[2-(7-amino-4,7-dioxoheptoxy)ethoxy]ethoxy]ethoxy]-4-[[6-[4-(4-iodophenyl)butanoylamino]-1-methoxy-1-oxohexan-2-yl]carbamoyl]-6-oxooctanoic acid;(4S)-4-amino-5-[[6-[4-(4-iodophenyl)butanoylamino]-1-methoxy-1-oxohexan-2-yl]amino]-5-oxopentanoic acid;4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxo-N-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]butanamide;methyl 2-[[(2S)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoate;1-methyl-2-(2-phenylethynyl)benzene (PubChem CID 160726947) has the molecular formula C133H182I3N11O32 and a molecular weight of 2827.68 g/mol. Its IUPAC name is (4R)-8-[2-[2-[2-(7-amino-4,7-dioxoheptoxy)ethoxy]ethoxy]ethoxy]-4-[[6-[4-(4-iodophenyl)butanoylamino]-1-methoxy-1-oxohexan-2-yl]carbamoyl]-6-oxooctanoic acid;(4S)-4-amino-5-[[6-[4-(4-iodophenyl)butanoylamino]-1-methoxy-1-oxohexan-2-yl]amino]-5-oxopentanoic acid;4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxo-N-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]butanamide;methyl 2-[[(2S)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoate;1-methyl-2-(2-phenylethynyl)benzene.

Molecular Properties

• Compound Name: (4R)-8-[2-[2-[2-(7-amino-4,7-dioxoheptoxy)ethoxy]ethoxy]ethoxy]-4-[[6-[4-(4-iodophenyl)butanoylamino]-1-methoxy-1-oxohexan-2-yl]carbamoyl]-6-oxooctanoic acid;(4S)-4-amino-5-[[6-[4-(4-iodophenyl)butanoylamino]-1-methoxy-1-oxohexan-2-yl]amino]-5-oxopentanoic acid;4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxo-N-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]butanamide;methyl 2-[[(2S)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoate;1-methyl-2-(2-phenylethynyl)benzene
• PubChem CID: 160726947
• Molecular Formula: C133H182I3N11O32
• Molecular Weight: 2827.68 g/mol
• Exact Mass: 2826.01
• IUPAC Name: (4R)-8-[2-[2-[2-(7-amino-4,7-dioxoheptoxy)ethoxy]ethoxy]ethoxy]-4-[[6-[4-(4-iodophenyl)butanoylamino]-1-methoxy-1-oxohexan-2-yl]carbamoyl]-6-oxooctanoic acid;(4S)-4-amino-5-[[6-[4-(4-iodophenyl)butanoylamino]-1-methoxy-1-oxohexan-2-yl]amino]-5-oxopentanoic acid;4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxo-N-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]butanamide;methyl 2-[[(2S)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoate;1-methyl-2-(2-phenylethynyl)benzene
• SMILES: CC(=O)CCOCCOCCOCCOCCNC(=O)CCC(=O)N1Cc2ccccc2C#Cc2ccccc21.COC(=O)C(CCCCNC(=O)CCCc1ccc(I)cc1)NC(=O)[C@@H](N)CCC(=O)O.COC(=O)C(CCCCNC(=O)CCCc1ccc(I)cc1)NC(=O)[C@@H](N)CCC(=O)OC(C)(C)C.COC(=O)C(CCCCNC(=O)CCCc1ccc(I)cc1)NC(=O)[C@H](CCC(=O)O)CC(=O)CCOCCOCCOCCOCCCC(=O)CCC(N)=O.Cc1ccccc1C#Cc1ccccc1
• InChI: InChI=1S/C39H60IN3O13.C31H38N2O7.C26H40IN3O6.C22H32IN3O6.C15H12/c1-52-39(51)34(8-2-3-19-42-36(47)9-4-6-29-10-13-31(40)14-11-29)43-38(50)30(12-17-37(48)49)28-33(45)18-21-54-23-25-56-27-26-55-24-22-53-20-5-7-32(44)15-16-35(41)46;1-25(34)14-16-37-18-20-39-22-23-40-21-19-38-17-15-32-30(35)12-13-31(36)33-24-28-8-3-2-6-26(28)10-11-27-7-4-5-9-29(27)33;1-26(2,3)36-23(32)16-15-20(28)24(33)30-21(25(34)35-4)9-5-6-17-29-22(31)10-7-8-18-11-13-19(27)14-12-18;1-32-22(31)18(26-21(30)17(24)12-13-20(28)29)6-2-3-14-25-19(27)7-4-5-15-8-10-16(23)11-9-15;1-13-7-5-6-10-15(13)12-11-14-8-3-2-4-9-14/h10-11,13-14,30,34H,2-9,12,15-28H2,1H3,(H2,41,46)(H,42,47)(H,43,50)(H,48,49);2-9H,12-24H2,1H3,(H,32,35);11-14,20-21H,5-10,15-17,28H2,1-4H3,(H,29,31)(H,30,33);8-11,17-18H,2-7,12-14,24H2,1H3,(H,25,27)(H,26,30)(H,28,29);2-10H,1H3/t30-,34?;;20-,21?;17-,18?;/m1.00./s1
• InChIKey: RTVIUVSMMRFGKK-QVFWSVJKSA-N
• XLogP: 14.10
• TPSA: 623.99 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 32
• Rotatable Bonds: 84
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2827.68
LogP ≤ 5	14.10
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-8-[2-[2-[2-(7-amino-4,7-dioxoheptoxy)ethoxy]ethoxy]ethoxy]-4-[[6-[4-(4-iodophenyl)butanoylamino]-1-methoxy-1-oxohexan-2-yl]carbamoyl]-6-oxooctanoic acid;(4S)-4-amino-5-[[6-[4-(4-iodophenyl)butanoylamino]-1-methoxy-1-oxohexan-2-yl]amino]-5-oxopentanoic acid;4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxo-N-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]butanamide;methyl 2-[[(2S)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoate;1-methyl-2-(2-phenylethynyl)benzene?

The IUPAC name of (4R)-8-[2-[2-[2-(7-amino-4,7-dioxoheptoxy)ethoxy]ethoxy]ethoxy]-4-[[6-[4-(4-iodophenyl)butanoylamino]-1-methoxy-1-oxohexan-2-yl]carbamoyl]-6-oxooctanoic acid;(4S)-4-amino-5-[[6-[4-(4-iodophenyl)butanoylamino]-1-methoxy-1-oxohexan-2-yl]amino]-5-oxopentanoic acid;4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxo-N-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]butanamide;methyl 2-[[(2S)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoate;1-methyl-2-(2-phenylethynyl)benzene (CID 160726947) is (4R)-8-[2-[2-[2-(7-amino-4,7-dioxoheptoxy)ethoxy]ethoxy]ethoxy]-4-[[6-[4-(4-iodophenyl)butanoylamino]-1-methoxy-1-oxohexan-2-yl]carbamoyl]-6-oxooctanoic acid;(4S)-4-amino-5-[[6-[4-(4-iodophenyl)butanoylamino]-1-methoxy-1-oxohexan-2-yl]amino]-5-oxopentanoic acid;4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxo-N-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]butanamide;methyl 2-[[(2S)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoate;1-methyl-2-(2-phenylethynyl)benzene.

What is the SMILES notation for (4R)-8-[2-[2-[2-(7-amino-4,7-dioxoheptoxy)ethoxy]ethoxy]ethoxy]-4-[[6-[4-(4-iodophenyl)butanoylamino]-1-methoxy-1-oxohexan-2-yl]carbamoyl]-6-oxooctanoic acid;(4S)-4-amino-5-[[6-[4-(4-iodophenyl)butanoylamino]-1-methoxy-1-oxohexan-2-yl]amino]-5-oxopentanoic acid;4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxo-N-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]butanamide;methyl 2-[[(2S)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoate;1-methyl-2-(2-phenylethynyl)benzene?

The canonical SMILES for (4R)-8-[2-[2-[2-(7-amino-4,7-dioxoheptoxy)ethoxy]ethoxy]ethoxy]-4-[[6-[4-(4-iodophenyl)butanoylamino]-1-methoxy-1-oxohexan-2-yl]carbamoyl]-6-oxooctanoic acid;(4S)-4-amino-5-[[6-[4-(4-iodophenyl)butanoylamino]-1-methoxy-1-oxohexan-2-yl]amino]-5-oxopentanoic acid;4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxo-N-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]butanamide;methyl 2-[[(2S)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoate;1-methyl-2-(2-phenylethynyl)benzene is CC(=O)CCOCCOCCOCCOCCNC(=O)CCC(=O)N1Cc2ccccc2C#Cc2ccccc21.COC(=O)C(CCCCNC(=O)CCCc1ccc(I)cc1)NC(=O)[C@@H](N)CCC(=O)O.COC(=O)C(CCCCNC(=O)CCCc1ccc(I)cc1)NC(=O)[C@@H](N)CCC(=O)OC(C)(C)C.COC(=O)C(CCCCNC(=O)CCCc1ccc(I)cc1)NC(=O)[C@H](CCC(=O)O)CC(=O)CCOCCOCCOCCOCCCC(=O)CCC(N)=O.Cc1ccccc1C#Cc1ccccc1.

What is the InChIKey of (4R)-8-[2-[2-[2-(7-amino-4,7-dioxoheptoxy)ethoxy]ethoxy]ethoxy]-4-[[6-[4-(4-iodophenyl)butanoylamino]-1-methoxy-1-oxohexan-2-yl]carbamoyl]-6-oxooctanoic acid;(4S)-4-amino-5-[[6-[4-(4-iodophenyl)butanoylamino]-1-methoxy-1-oxohexan-2-yl]amino]-5-oxopentanoic acid;4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxo-N-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]butanamide;methyl 2-[[(2S)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoate;1-methyl-2-(2-phenylethynyl)benzene?

The InChIKey is RTVIUVSMMRFGKK-QVFWSVJKSA-N. The full InChI is InChI=1S/C39H60IN3O13.C31H38N2O7.C26H40IN3O6.C22H32IN3O6.C15H12/c1-52-39(51)34(8-2-3-19-42-36(47)9-4-6-29-10-13-31(40)14-11-29)43-38(50)30(12-17-37(48)49)28-33(45)18-21-54-23-25-56-27-26-55-24-22-53-20-5-7-32(44)15-16-35(41)46;1-25(34)14-16-37-18-20-39-22-23-40-21-19-38-17-15-32-30(35)12-13-31(36)33-24-28-8-3-2-6-26(28)10-11-27-7-4-5-9-29(27)33;1-26(2,3)36-23(32)16-15-20(28)24(33)30-21(25(34)35-4)9-5-6-17-29-22(31)10-7-8-18-11-13-19(27)14-12-18;1-32-22(31)18(26-21(30)17(24)12-13-20(28)29)6-2-3-14-25-19(27)7-4-5-15-8-10-16(23)11-9-15;1-13-7-5-6-10-15(13)12-11-14-8-3-2-4-9-14/h10-11,13-14,30,34H,2-9,12,15-28H2,1H3,(H2,41,46)(H,42,47)(H,43,50)(H,48,49);2-9H,12-24H2,1H3,(H,32,35);11-14,20-21H,5-10,15-17,28H2,1-4H3,(H,29,31)(H,30,33);8-11,17-18H,2-7,12-14,24H2,1H3,(H,25,27)(H,26,30)(H,28,29);2-10H,1H3/t30-,34?;;20-,21?;17-,18?;/m1.00./s1.

What are the key properties of (4R)-8-[2-[2-[2-(7-amino-4,7-dioxoheptoxy)ethoxy]ethoxy]ethoxy]-4-[[6-[4-(4-iodophenyl)butanoylamino]-1-methoxy-1-oxohexan-2-yl]carbamoyl]-6-oxooctanoic acid;(4S)-4-amino-5-[[6-[4-(4-iodophenyl)butanoylamino]-1-methoxy-1-oxohexan-2-yl]amino]-5-oxopentanoic acid;4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxo-N-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]butanamide;methyl 2-[[(2S)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoate;1-methyl-2-(2-phenylethynyl)benzene?

(4R)-8-[2-[2-[2-(7-amino-4,7-dioxoheptoxy)ethoxy]ethoxy]ethoxy]-4-[[6-[4-(4-iodophenyl)butanoylamino]-1-methoxy-1-oxohexan-2-yl]carbamoyl]-6-oxooctanoic acid;(4S)-4-amino-5-[[6-[4-(4-iodophenyl)butanoylamino]-1-methoxy-1-oxohexan-2-yl]amino]-5-oxopentanoic acid;4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxo-N-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]butanamide;methyl 2-[[(2S)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoate;1-methyl-2-(2-phenylethynyl)benzene has a molecular weight of 2827.68 g/mol, XLogP of 14.10, 84 rotatable bonds, 12 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-8-[2-[2-[2-(7-amino-4,7-dioxoheptoxy)ethoxy]ethoxy]ethoxy]-4-[[6-[4-(4-iodophenyl)butanoylamino]-1-methoxy-1-oxohexan-2-yl]carbamoyl]-6-oxooctanoic acid;(4S)-4-amino-5-[[6-[4-(4-iodophenyl)butanoylamino]-1-methoxy-1-oxohexan-2-yl]amino]-5-oxopentanoic acid;4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxo-N-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]butanamide;methyl 2-[[(2S)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoate;1-methyl-2-(2-phenylethynyl)benzene is sourced from PubChem (CID 160726947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).