[(2S)-1-[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-1-[(2R,3S)-4-[[(1S,2S)-2-methyl-1-(5-methyl-2-oxohexoxy)butyl]amino]-3-[[(2R)-4-methyl-2-[methyl-[(2S)-1-(2-oxopropanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-oxobutan-2-yl]oxy-1-oxopropan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]azanide;yttrium

C53H83N7O12Y-2 — CID 59649263

About [(2S)-1-[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-1-[(2R,3S)-4-[[(1S,2S)-2-methyl-1-(5-methyl-2-oxohexoxy)butyl]amino]-3-[[(2R)-4-methyl-2-[methyl-[(2S)-1-(2-oxopropanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-oxobutan-2-yl]oxy-1-oxopropan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]azanide;yttrium

[(2S)-1-[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-1-[(2R,3S)-4-[[(1S,2S)-2-methyl-1-(5-methyl-2-oxohexoxy)butyl]amino]-3-[[(2R)-4-methyl-2-[methyl-[(2S)-1-(2-oxopropanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-oxobutan-2-yl]oxy-1-oxopropan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]azanide;yttrium (PubChem CID 59649263) has the molecular formula C53H83N7O12Y-2 and a molecular weight of 1099.19 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-1-[(2R,3S)-4-[[(1S,2S)-2-methyl-1-(5-methyl-2-oxohexoxy)butyl]amino]-3-[[(2R)-4-methyl-2-[methyl-[(2S)-1-(2-oxopropanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-oxobutan-2-yl]oxy-1-oxopropan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]azanide;yttrium.

Molecular Properties

• Compound Name: [(2S)-1-[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-1-[(2R,3S)-4-[[(1S,2S)-2-methyl-1-(5-methyl-2-oxohexoxy)butyl]amino]-3-[[(2R)-4-methyl-2-[methyl-[(2S)-1-(2-oxopropanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-oxobutan-2-yl]oxy-1-oxopropan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]azanide;yttrium
• PubChem CID: 59649263
• Molecular Formula: C53H83N7O12Y-2
• Molecular Weight: 1099.19 g/mol
• Exact Mass: 1098.52
• IUPAC Name: [(2S)-1-[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-1-[(2R,3S)-4-[[(1S,2S)-2-methyl-1-(5-methyl-2-oxohexoxy)butyl]amino]-3-[[(2R)-4-methyl-2-[methyl-[(2S)-1-(2-oxopropanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-oxobutan-2-yl]oxy-1-oxopropan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]azanide;yttrium
• SMILES: CC[C@H](C)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]1CCCN1C(=O)C(C)=O)[C@@H](C)OC(=O)[C@H](Cc1ccc(OC)cc1)N(C)C(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH-])CC(C)C)OCC(=O)C[CH-]C(C)C.[Y]
• InChI: InChI=1S/C53H83N7O12.Y/c1-14-34(8)48(71-30-38(62)22-19-31(2)3)56-47(64)45(55-46(63)43(28-33(6)7)57(11)51(67)41-17-15-25-59(41)49(65)35(9)61)36(10)72-53(69)44(29-37-20-23-39(70-13)24-21-37)58(12)52(68)42-18-16-26-60(42)50(66)40(54)27-32(4)5;/h19-21,23-24,31-34,36,40-45,48,54H,14-18,22,25-30H2,1-13H3,(H,55,63)(H,56,64);/q-2;/t34-,36+,40-,41-,42-,43+,44-,45-,48-;/m0./s1
• InChIKey: CQHXPVJSGXPVRW-DTWHHMDTSA-N
• XLogP: 4.71
• TPSA: 242.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 28
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1099.19
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-1-[(2R,3S)-4-[[(1S,2S)-2-methyl-1-(5-methyl-2-oxohexoxy)butyl]amino]-3-[[(2R)-4-methyl-2-[methyl-[(2S)-1-(2-oxopropanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-oxobutan-2-yl]oxy-1-oxopropan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]azanide;yttrium?

The IUPAC name of [(2S)-1-[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-1-[(2R,3S)-4-[[(1S,2S)-2-methyl-1-(5-methyl-2-oxohexoxy)butyl]amino]-3-[[(2R)-4-methyl-2-[methyl-[(2S)-1-(2-oxopropanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-oxobutan-2-yl]oxy-1-oxopropan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]azanide;yttrium (CID 59649263) is [(2S)-1-[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-1-[(2R,3S)-4-[[(1S,2S)-2-methyl-1-(5-methyl-2-oxohexoxy)butyl]amino]-3-[[(2R)-4-methyl-2-[methyl-[(2S)-1-(2-oxopropanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-oxobutan-2-yl]oxy-1-oxopropan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]azanide;yttrium.

What is the SMILES notation for [(2S)-1-[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-1-[(2R,3S)-4-[[(1S,2S)-2-methyl-1-(5-methyl-2-oxohexoxy)butyl]amino]-3-[[(2R)-4-methyl-2-[methyl-[(2S)-1-(2-oxopropanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-oxobutan-2-yl]oxy-1-oxopropan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]azanide;yttrium?

The canonical SMILES for [(2S)-1-[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-1-[(2R,3S)-4-[[(1S,2S)-2-methyl-1-(5-methyl-2-oxohexoxy)butyl]amino]-3-[[(2R)-4-methyl-2-[methyl-[(2S)-1-(2-oxopropanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-oxobutan-2-yl]oxy-1-oxopropan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]azanide;yttrium is CC[C@H](C)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]1CCCN1C(=O)C(C)=O)[C@@H](C)OC(=O)[C@H](Cc1ccc(OC)cc1)N(C)C(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH-])CC(C)C)OCC(=O)C[CH-]C(C)C.[Y].

What is the InChIKey of [(2S)-1-[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-1-[(2R,3S)-4-[[(1S,2S)-2-methyl-1-(5-methyl-2-oxohexoxy)butyl]amino]-3-[[(2R)-4-methyl-2-[methyl-[(2S)-1-(2-oxopropanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-oxobutan-2-yl]oxy-1-oxopropan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]azanide;yttrium?

The InChIKey is CQHXPVJSGXPVRW-DTWHHMDTSA-N. The full InChI is InChI=1S/C53H83N7O12.Y/c1-14-34(8)48(71-30-38(62)22-19-31(2)3)56-47(64)45(55-46(63)43(28-33(6)7)57(11)51(67)41-17-15-25-59(41)49(65)35(9)61)36(10)72-53(69)44(29-37-20-23-39(70-13)24-21-37)58(12)52(68)42-18-16-26-60(42)50(66)40(54)27-32(4)5;/h19-21,23-24,31-34,36,40-45,48,54H,14-18,22,25-30H2,1-13H3,(H,55,63)(H,56,64);/q-2;/t34-,36+,40-,41-,42-,43+,44-,45-,48-;/m0./s1.

What are the key properties of [(2S)-1-[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-1-[(2R,3S)-4-[[(1S,2S)-2-methyl-1-(5-methyl-2-oxohexoxy)butyl]amino]-3-[[(2R)-4-methyl-2-[methyl-[(2S)-1-(2-oxopropanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-oxobutan-2-yl]oxy-1-oxopropan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]azanide;yttrium?

[(2S)-1-[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-1-[(2R,3S)-4-[[(1S,2S)-2-methyl-1-(5-methyl-2-oxohexoxy)butyl]amino]-3-[[(2R)-4-methyl-2-[methyl-[(2S)-1-(2-oxopropanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-oxobutan-2-yl]oxy-1-oxopropan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]azanide;yttrium has a molecular weight of 1099.19 g/mol, XLogP of 4.71, 28 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-1-[(2R,3S)-4-[[(1S,2S)-2-methyl-1-(5-methyl-2-oxohexoxy)butyl]amino]-3-[[(2R)-4-methyl-2-[methyl-[(2S)-1-(2-oxopropanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-oxobutan-2-yl]oxy-1-oxopropan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]azanide;yttrium is sourced from PubChem (CID 59649263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).