carbanide;2-[[3-[[4-[2-carboxy-6-[2-(methylamino)-2-oxoethyl]-3-pyridinyl]-5-methylpyrazol-1-yl]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethyl-[[4-[[(2S)-2-[[(2R)-6-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxohexanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]azanide;3-[1-[(3,5-dimethyl-7-propoxy-1-adamantyl)methyl]-5-methylpyrazol-4-yl]-6-[2-(methylamino)-2-oxoethyl]pyridine-2-carboxylic acid;[4-[(3S)-3-[[(2R)-6-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxohexanoyl]amino]-2-oxobutyl]phenyl]methyl 2-(4-nitrophenyl)acetate;bis(yttrium)

C111H137N15O24Y2-4 — CID 159270761

About carbanide;2-[[3-[[4-[2-carboxy-6-[2-(methylamino)-2-oxoethyl]-3-pyridinyl]-5-methylpyrazol-1-yl]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethyl-[[4-[[(2S)-2-[[(2R)-6-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxohexanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]azanide;3-[1-[(3,5-dimethyl-7-propoxy-1-adamantyl)methyl]-5-methylpyrazol-4-yl]-6-[2-(methylamino)-2-oxoethyl]pyridine-2-carboxylic acid;[4-[(3S)-3-[[(2R)-6-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxohexanoyl]amino]-2-oxobutyl]phenyl]methyl 2-(4-nitrophenyl)acetate;bis(yttrium)

carbanide;2-[[3-[[4-[2-carboxy-6-[2-(methylamino)-2-oxoethyl]-3-pyridinyl]-5-methylpyrazol-1-yl]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethyl-[[4-[[(2S)-2-[[(2R)-6-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxohexanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]azanide;3-[1-[(3,5-dimethyl-7-propoxy-1-adamantyl)methyl]-5-methylpyrazol-4-yl]-6-[2-(methylamino)-2-oxoethyl]pyridine-2-carboxylic acid;[4-[(3S)-3-[[(2R)-6-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxohexanoyl]amino]-2-oxobutyl]phenyl]methyl 2-(4-nitrophenyl)acetate;bis(yttrium) (PubChem CID 159270761) has the molecular formula C111H137N15O24Y2-4 and a molecular weight of 2243.21 g/mol. Its IUPAC name is carbanide;2-[[3-[[4-[2-carboxy-6-[2-(methylamino)-2-oxoethyl]-3-pyridinyl]-5-methylpyrazol-1-yl]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethyl-[[4-[[(2S)-2-[[(2R)-6-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxohexanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]azanide;3-[1-[(3,5-dimethyl-7-propoxy-1-adamantyl)methyl]-5-methylpyrazol-4-yl]-6-[2-(methylamino)-2-oxoethyl]pyridine-2-carboxylic acid;[4-[(3S)-3-[[(2R)-6-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxohexanoyl]amino]-2-oxobutyl]phenyl]methyl 2-(4-nitrophenyl)acetate;bis(yttrium).

Molecular Properties

• Compound Name: carbanide;2-[[3-[[4-[2-carboxy-6-[2-(methylamino)-2-oxoethyl]-3-pyridinyl]-5-methylpyrazol-1-yl]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethyl-[[4-[[(2S)-2-[[(2R)-6-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxohexanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]azanide;3-[1-[(3,5-dimethyl-7-propoxy-1-adamantyl)methyl]-5-methylpyrazol-4-yl]-6-[2-(methylamino)-2-oxoethyl]pyridine-2-carboxylic acid;[4-[(3S)-3-[[(2R)-6-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxohexanoyl]amino]-2-oxobutyl]phenyl]methyl 2-(4-nitrophenyl)acetate;bis(yttrium)
• PubChem CID: 159270761
• Molecular Formula: C111H137N15O24Y2-4
• Molecular Weight: 2243.21 g/mol
• Exact Mass: 2241.81
• IUPAC Name: carbanide;2-[[3-[[4-[2-carboxy-6-[2-(methylamino)-2-oxoethyl]-3-pyridinyl]-5-methylpyrazol-1-yl]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethyl-[[4-[[(2S)-2-[[(2R)-6-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxohexanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]azanide;3-[1-[(3,5-dimethyl-7-propoxy-1-adamantyl)methyl]-5-methylpyrazol-4-yl]-6-[2-(methylamino)-2-oxoethyl]pyridine-2-carboxylic acid;[4-[(3S)-3-[[(2R)-6-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxohexanoyl]amino]-2-oxobutyl]phenyl]methyl 2-(4-nitrophenyl)acetate;bis(yttrium)
• SMILES: CNC(=O)Cc1ccc(-c2cnn(CC34CC5(C)CC(C)(C3)CC(OCC[N-]C(=O)OCc3ccc(NC(=O)[C@H](C)NC(=O)[C@H](C)CC(=O)CCN6C(=O)C=CC6=O)cc3)(C5)C4)c2C)c(C(=O)O)n1.C[C@H](CC(=O)CCN1C(=O)C=CC1=O)C(=O)N[C@@H](C)C(=O)Cc1ccc(COC(=O)Cc2ccc([N+](=O)[O-])cc2)cc1.[CH2-]CCOC12CC3(C)CC(C)(CC(Cn4ncc(-c5ccc(CC(=O)NC)nc5C(=O)O)c4C)(C3)C1)C2.[CH3-].[CH3-].[Y].[Y]
• InChI: InChI=1S/C50H62N8O11.C30H31N3O9.C29H39N4O4.2CH3.2Y/c1-30(19-36(59)15-17-57-40(61)13-14-41(57)62)43(63)54-31(2)44(64)56-34-9-7-33(8-10-34)22-68-46(67)52-16-18-69-50-26-47(4)23-48(5,27-50)25-49(24-47,28-50)29-58-32(3)38(21-53-58)37-12-11-35(20-39(60)51-6)55-42(37)45(65)66;1-19(15-25(34)13-14-32-27(36)11-12-28(32)37)30(39)31-20(2)26(35)16-21-3-5-23(6-4-21)18-42-29(38)17-22-7-9-24(10-8-22)33(40)41;1-6-9-37-29-15-26(3)12-27(4,16-29)14-28(13-26,17-29)18-33-19(2)22(11-31-33)21-8-7-20(10-23(34)30-5)32-24(21)25(35)36;;;;/h7-14,21,30-31H,15-20,22-29H2,1-6H3,(H5,51,52,54,56,60,63,64,65,66,67);3-12,19-20H,13-18H2,1-2H3,(H,31,39);7-8,11H,1,6,9-10,12-18H2,2-5H3,(H,30,34)(H,35,36);2*1H3;;/q;;3*-1;;/p-1/t30-,31+,47?,48?,49?,50?;19-,20+;;;;;/m11...../s1
• InChIKey: XYPZNYYLDHUVHV-AQAORIPQSA-M
• XLogP: 13.34
• TPSA: 535.79 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 28
• Rotatable Bonds: 45
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2243.21
LogP ≤ 5	13.34
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of carbanide;2-[[3-[[4-[2-carboxy-6-[2-(methylamino)-2-oxoethyl]-3-pyridinyl]-5-methylpyrazol-1-yl]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethyl-[[4-[[(2S)-2-[[(2R)-6-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxohexanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]azanide;3-[1-[(3,5-dimethyl-7-propoxy-1-adamantyl)methyl]-5-methylpyrazol-4-yl]-6-[2-(methylamino)-2-oxoethyl]pyridine-2-carboxylic acid;[4-[(3S)-3-[[(2R)-6-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxohexanoyl]amino]-2-oxobutyl]phenyl]methyl 2-(4-nitrophenyl)acetate;bis(yttrium)?

The IUPAC name of carbanide;2-[[3-[[4-[2-carboxy-6-[2-(methylamino)-2-oxoethyl]-3-pyridinyl]-5-methylpyrazol-1-yl]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethyl-[[4-[[(2S)-2-[[(2R)-6-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxohexanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]azanide;3-[1-[(3,5-dimethyl-7-propoxy-1-adamantyl)methyl]-5-methylpyrazol-4-yl]-6-[2-(methylamino)-2-oxoethyl]pyridine-2-carboxylic acid;[4-[(3S)-3-[[(2R)-6-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxohexanoyl]amino]-2-oxobutyl]phenyl]methyl 2-(4-nitrophenyl)acetate;bis(yttrium) (CID 159270761) is carbanide;2-[[3-[[4-[2-carboxy-6-[2-(methylamino)-2-oxoethyl]-3-pyridinyl]-5-methylpyrazol-1-yl]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethyl-[[4-[[(2S)-2-[[(2R)-6-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxohexanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]azanide;3-[1-[(3,5-dimethyl-7-propoxy-1-adamantyl)methyl]-5-methylpyrazol-4-yl]-6-[2-(methylamino)-2-oxoethyl]pyridine-2-carboxylic acid;[4-[(3S)-3-[[(2R)-6-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxohexanoyl]amino]-2-oxobutyl]phenyl]methyl 2-(4-nitrophenyl)acetate;bis(yttrium).

What is the SMILES notation for carbanide;2-[[3-[[4-[2-carboxy-6-[2-(methylamino)-2-oxoethyl]-3-pyridinyl]-5-methylpyrazol-1-yl]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethyl-[[4-[[(2S)-2-[[(2R)-6-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxohexanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]azanide;3-[1-[(3,5-dimethyl-7-propoxy-1-adamantyl)methyl]-5-methylpyrazol-4-yl]-6-[2-(methylamino)-2-oxoethyl]pyridine-2-carboxylic acid;[4-[(3S)-3-[[(2R)-6-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxohexanoyl]amino]-2-oxobutyl]phenyl]methyl 2-(4-nitrophenyl)acetate;bis(yttrium)?

The canonical SMILES for carbanide;2-[[3-[[4-[2-carboxy-6-[2-(methylamino)-2-oxoethyl]-3-pyridinyl]-5-methylpyrazol-1-yl]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethyl-[[4-[[(2S)-2-[[(2R)-6-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxohexanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]azanide;3-[1-[(3,5-dimethyl-7-propoxy-1-adamantyl)methyl]-5-methylpyrazol-4-yl]-6-[2-(methylamino)-2-oxoethyl]pyridine-2-carboxylic acid;[4-[(3S)-3-[[(2R)-6-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxohexanoyl]amino]-2-oxobutyl]phenyl]methyl 2-(4-nitrophenyl)acetate;bis(yttrium) is CNC(=O)Cc1ccc(-c2cnn(CC34CC5(C)CC(C)(C3)CC(OCC[N-]C(=O)OCc3ccc(NC(=O)[C@H](C)NC(=O)[C@H](C)CC(=O)CCN6C(=O)C=CC6=O)cc3)(C5)C4)c2C)c(C(=O)O)n1.C[C@H](CC(=O)CCN1C(=O)C=CC1=O)C(=O)N[C@@H](C)C(=O)Cc1ccc(COC(=O)Cc2ccc([N+](=O)[O-])cc2)cc1.[CH2-]CCOC12CC3(C)CC(C)(CC(Cn4ncc(-c5ccc(CC(=O)NC)nc5C(=O)O)c4C)(C3)C1)C2.[CH3-].[CH3-].[Y].[Y].

What is the InChIKey of carbanide;2-[[3-[[4-[2-carboxy-6-[2-(methylamino)-2-oxoethyl]-3-pyridinyl]-5-methylpyrazol-1-yl]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethyl-[[4-[[(2S)-2-[[(2R)-6-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxohexanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]azanide;3-[1-[(3,5-dimethyl-7-propoxy-1-adamantyl)methyl]-5-methylpyrazol-4-yl]-6-[2-(methylamino)-2-oxoethyl]pyridine-2-carboxylic acid;[4-[(3S)-3-[[(2R)-6-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxohexanoyl]amino]-2-oxobutyl]phenyl]methyl 2-(4-nitrophenyl)acetate;bis(yttrium)?

The InChIKey is XYPZNYYLDHUVHV-AQAORIPQSA-M. The full InChI is InChI=1S/C50H62N8O11.C30H31N3O9.C29H39N4O4.2CH3.2Y/c1-30(19-36(59)15-17-57-40(61)13-14-41(57)62)43(63)54-31(2)44(64)56-34-9-7-33(8-10-34)22-68-46(67)52-16-18-69-50-26-47(4)23-48(5,27-50)25-49(24-47,28-50)29-58-32(3)38(21-53-58)37-12-11-35(20-39(60)51-6)55-42(37)45(65)66;1-19(15-25(34)13-14-32-27(36)11-12-28(32)37)30(39)31-20(2)26(35)16-21-3-5-23(6-4-21)18-42-29(38)17-22-7-9-24(10-8-22)33(40)41;1-6-9-37-29-15-26(3)12-27(4,16-29)14-28(13-26,17-29)18-33-19(2)22(11-31-33)21-8-7-20(10-23(34)30-5)32-24(21)25(35)36;;;;/h7-14,21,30-31H,15-20,22-29H2,1-6H3,(H5,51,52,54,56,60,63,64,65,66,67);3-12,19-20H,13-18H2,1-2H3,(H,31,39);7-8,11H,1,6,9-10,12-18H2,2-5H3,(H,30,34)(H,35,36);2*1H3;;/q;;3*-1;;/p-1/t30-,31+,47?,48?,49?,50?;19-,20+;;;;;/m11...../s1.

What are the key properties of carbanide;2-[[3-[[4-[2-carboxy-6-[2-(methylamino)-2-oxoethyl]-3-pyridinyl]-5-methylpyrazol-1-yl]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethyl-[[4-[[(2S)-2-[[(2R)-6-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxohexanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]azanide;3-[1-[(3,5-dimethyl-7-propoxy-1-adamantyl)methyl]-5-methylpyrazol-4-yl]-6-[2-(methylamino)-2-oxoethyl]pyridine-2-carboxylic acid;[4-[(3S)-3-[[(2R)-6-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxohexanoyl]amino]-2-oxobutyl]phenyl]methyl 2-(4-nitrophenyl)acetate;bis(yttrium)?

carbanide;2-[[3-[[4-[2-carboxy-6-[2-(methylamino)-2-oxoethyl]-3-pyridinyl]-5-methylpyrazol-1-yl]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethyl-[[4-[[(2S)-2-[[(2R)-6-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxohexanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]azanide;3-[1-[(3,5-dimethyl-7-propoxy-1-adamantyl)methyl]-5-methylpyrazol-4-yl]-6-[2-(methylamino)-2-oxoethyl]pyridine-2-carboxylic acid;[4-[(3S)-3-[[(2R)-6-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxohexanoyl]amino]-2-oxobutyl]phenyl]methyl 2-(4-nitrophenyl)acetate;bis(yttrium) has a molecular weight of 2243.21 g/mol, XLogP of 13.34, 45 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for carbanide;2-[[3-[[4-[2-carboxy-6-[2-(methylamino)-2-oxoethyl]-3-pyridinyl]-5-methylpyrazol-1-yl]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethyl-[[4-[[(2S)-2-[[(2R)-6-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxohexanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]azanide;3-[1-[(3,5-dimethyl-7-propoxy-1-adamantyl)methyl]-5-methylpyrazol-4-yl]-6-[2-(methylamino)-2-oxoethyl]pyridine-2-carboxylic acid;[4-[(3S)-3-[[(2R)-6-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxohexanoyl]amino]-2-oxobutyl]phenyl]methyl 2-(4-nitrophenyl)acetate;bis(yttrium) is sourced from PubChem (CID 159270761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).