[(2S)-1-[(2S)-2-[[(2S)-1-[(2R,3S)-4-[[(3S,4R,5S)-5-hydroxy-3-methyl-7-oxoundecan-4-yl]amino]-3-[[4-methyl-2-[methyl-[1-(2-oxopropanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-oxobutan-2-yl]oxy-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]azanide;yttrium

C53H83N7O12Y-2 — CID 59211776

About [(2S)-1-[(2S)-2-[[(2S)-1-[(2R,3S)-4-[[(3S,4R,5S)-5-hydroxy-3-methyl-7-oxoundecan-4-yl]amino]-3-[[4-methyl-2-[methyl-[1-(2-oxopropanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-oxobutan-2-yl]oxy-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]azanide;yttrium

[(2S)-1-[(2S)-2-[[(2S)-1-[(2R,3S)-4-[[(3S,4R,5S)-5-hydroxy-3-methyl-7-oxoundecan-4-yl]amino]-3-[[4-methyl-2-[methyl-[1-(2-oxopropanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-oxobutan-2-yl]oxy-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]azanide;yttrium (PubChem CID 59211776) has the molecular formula C53H83N7O12Y-2 and a molecular weight of 1099.19 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-[[(2S)-1-[(2R,3S)-4-[[(3S,4R,5S)-5-hydroxy-3-methyl-7-oxoundecan-4-yl]amino]-3-[[4-methyl-2-[methyl-[1-(2-oxopropanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-oxobutan-2-yl]oxy-3-(4-methoxyphenyl)-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)-1-[(2R,3S)-4-[[(3S,4R,5S)-5-hydroxy-3-methyl-7-oxoundecan-4-yl]amino]-3-[[4-methyl-2-[methyl-[1-(2-oxopropanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-oxobutan-2-yl]oxy-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]azanide;yttrium
• PubChem CID: 59211776
• Molecular Formula: C53H83N7O12Y-2
• Molecular Weight: 1099.19 g/mol
• Exact Mass: 1098.52
• IUPAC Name: [(2S)-1-[(2S)-2-[[(2S)-1-[(2R,3S)-4-[[(3S,4R,5S)-5-hydroxy-3-methyl-7-oxoundecan-4-yl]amino]-3-[[4-methyl-2-[methyl-[1-(2-oxopropanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-oxobutan-2-yl]oxy-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]azanide;yttrium
• SMILES: CC[CH-]CC(=O)C[C@H](O)[C@H](NC(=O)[C@@H](NC(=O)C(CC(C)C)N(C)C(=O)C1CCCN1C(=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)[C@@H](C)CC.[Y]
• InChI: InChI=1S/C53H83N7O12.Y/c1-13-15-18-37(62)30-44(63)45(33(7)14-2)55-48(65)46(56-47(64)42(28-32(5)6)57(10)51(68)40-19-16-25-59(40)49(66)34(8)61)35(9)72-53(70)43(29-36-21-23-38(71-12)24-22-36)58(11)52(69)41-20-17-26-60(41)50(67)39(54)27-31(3)4;/h15,21-24,31-33,35,39-46,54,63H,13-14,16-20,25-30H2,1-12H3,(H,55,65)(H,56,64);/q-2;/t33-,35+,39-,40?,41-,42?,43-,44-,45+,46-;/m0./s1
• InChIKey: RMJZYFYIGLRHEA-MGTUFSEESA-N
• XLogP: 4.25
• TPSA: 253.14 Ų
• H-Bond Donors: 3
• 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	4.25
H-Bond Donors ≤ 5	3
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'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S)-2-[[(2S)-1-[(2R,3S)-4-[[(3S,4R,5S)-5-hydroxy-3-methyl-7-oxoundecan-4-yl]amino]-3-[[4-methyl-2-[methyl-[1-(2-oxopropanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-oxobutan-2-yl]oxy-3-(4-methoxyphenyl)-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)-1-[(2R,3S)-4-[[(3S,4R,5S)-5-hydroxy-3-methyl-7-oxoundecan-4-yl]amino]-3-[[4-methyl-2-[methyl-[1-(2-oxopropanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-oxobutan-2-yl]oxy-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]azanide;yttrium (CID 59211776) is [(2S)-1-[(2S)-2-[[(2S)-1-[(2R,3S)-4-[[(3S,4R,5S)-5-hydroxy-3-methyl-7-oxoundecan-4-yl]amino]-3-[[4-methyl-2-[methyl-[1-(2-oxopropanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-oxobutan-2-yl]oxy-3-(4-methoxyphenyl)-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)-1-[(2R,3S)-4-[[(3S,4R,5S)-5-hydroxy-3-methyl-7-oxoundecan-4-yl]amino]-3-[[4-methyl-2-[methyl-[1-(2-oxopropanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-oxobutan-2-yl]oxy-3-(4-methoxyphenyl)-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)-1-[(2R,3S)-4-[[(3S,4R,5S)-5-hydroxy-3-methyl-7-oxoundecan-4-yl]amino]-3-[[4-methyl-2-[methyl-[1-(2-oxopropanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-oxobutan-2-yl]oxy-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]azanide;yttrium is CC[CH-]CC(=O)C[C@H](O)[C@H](NC(=O)[C@@H](NC(=O)C(CC(C)C)N(C)C(=O)C1CCCN1C(=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)[C@@H](C)CC.[Y].

What is the InChIKey of [(2S)-1-[(2S)-2-[[(2S)-1-[(2R,3S)-4-[[(3S,4R,5S)-5-hydroxy-3-methyl-7-oxoundecan-4-yl]amino]-3-[[4-methyl-2-[methyl-[1-(2-oxopropanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-oxobutan-2-yl]oxy-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]azanide;yttrium?

The InChIKey is RMJZYFYIGLRHEA-MGTUFSEESA-N. The full InChI is InChI=1S/C53H83N7O12.Y/c1-13-15-18-37(62)30-44(63)45(33(7)14-2)55-48(65)46(56-47(64)42(28-32(5)6)57(10)51(68)40-19-16-25-59(40)49(66)34(8)61)35(9)72-53(70)43(29-36-21-23-38(71-12)24-22-36)58(11)52(69)41-20-17-26-60(41)50(67)39(54)27-31(3)4;/h15,21-24,31-33,35,39-46,54,63H,13-14,16-20,25-30H2,1-12H3,(H,55,65)(H,56,64);/q-2;/t33-,35+,39-,40?,41-,42?,43-,44-,45+,46-;/m0./s1.

What are the key properties of [(2S)-1-[(2S)-2-[[(2S)-1-[(2R,3S)-4-[[(3S,4R,5S)-5-hydroxy-3-methyl-7-oxoundecan-4-yl]amino]-3-[[4-methyl-2-[methyl-[1-(2-oxopropanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-oxobutan-2-yl]oxy-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]azanide;yttrium?

[(2S)-1-[(2S)-2-[[(2S)-1-[(2R,3S)-4-[[(3S,4R,5S)-5-hydroxy-3-methyl-7-oxoundecan-4-yl]amino]-3-[[4-methyl-2-[methyl-[1-(2-oxopropanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-oxobutan-2-yl]oxy-3-(4-methoxyphenyl)-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 4.25, 28 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(2S)-2-[[(2S)-1-[(2R,3S)-4-[[(3S,4R,5S)-5-hydroxy-3-methyl-7-oxoundecan-4-yl]amino]-3-[[4-methyl-2-[methyl-[1-(2-oxopropanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-oxobutan-2-yl]oxy-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]azanide;yttrium is sourced from PubChem (CID 59211776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).