[(2S)-1-[(2S)-2-[[(2S)-1-[(2R,3S)-4-[[(3S,4R,5S)-5-hydroxy-3,10-dimethyl-7-oxoundecan-4-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]oxy-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]azanide;yttrium

C44H71N5O10Y-2 — CID 59680904

About [(2S)-1-[(2S)-2-[[(2S)-1-[(2R,3S)-4-[[(3S,4R,5S)-5-hydroxy-3,10-dimethyl-7-oxoundecan-4-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-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-3,10-dimethyl-7-oxoundecan-4-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-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 59680904) has the molecular formula C44H71N5O10Y-2 and a molecular weight of 918.98 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-[[(2S)-1-[(2R,3S)-4-[[(3S,4R,5S)-5-hydroxy-3,10-dimethyl-7-oxoundecan-4-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-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-3,10-dimethyl-7-oxoundecan-4-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-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: 59680904
• Molecular Formula: C44H71N5O10Y-2
• Molecular Weight: 918.98 g/mol
• Exact Mass: 918.43
• IUPAC Name: [(2S)-1-[(2S)-2-[[(2S)-1-[(2R,3S)-4-[[(3S,4R,5S)-5-hydroxy-3,10-dimethyl-7-oxoundecan-4-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-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[C@H](C)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)[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](O)CC(=O)C[CH-]C(C)C.[Y]
• InChI: InChI=1S/C44H71N5O10.Y/c1-13-28(6)37(36(51)25-31(50)19-16-26(2)3)46-39(52)38(47-43(56)59-44(8,9)10)29(7)58-42(55)35(24-30-17-20-32(57-12)21-18-30)48(11)41(54)34-15-14-22-49(34)40(53)33(45)23-27(4)5;/h16-18,20-21,26-29,33-38,45,51H,13-15,19,22-25H2,1-12H3,(H,46,52)(H,47,56);/q-2;/t28-,29+,33-,34-,35-,36-,37+,38-;/m0./s1
• InChIKey: QNEZWJGAWKTNEE-IYYMWOGRSA-N
• XLogP: 5.45
• TPSA: 204.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	918.98
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', '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-3,10-dimethyl-7-oxoundecan-4-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-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-3,10-dimethyl-7-oxoundecan-4-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-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 59680904) is [(2S)-1-[(2S)-2-[[(2S)-1-[(2R,3S)-4-[[(3S,4R,5S)-5-hydroxy-3,10-dimethyl-7-oxoundecan-4-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-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-3,10-dimethyl-7-oxoundecan-4-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-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-3,10-dimethyl-7-oxoundecan-4-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-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[C@H](C)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)[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](O)CC(=O)C[CH-]C(C)C.[Y].

What is the InChIKey of [(2S)-1-[(2S)-2-[[(2S)-1-[(2R,3S)-4-[[(3S,4R,5S)-5-hydroxy-3,10-dimethyl-7-oxoundecan-4-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-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 QNEZWJGAWKTNEE-IYYMWOGRSA-N. The full InChI is InChI=1S/C44H71N5O10.Y/c1-13-28(6)37(36(51)25-31(50)19-16-26(2)3)46-39(52)38(47-43(56)59-44(8,9)10)29(7)58-42(55)35(24-30-17-20-32(57-12)21-18-30)48(11)41(54)34-15-14-22-49(34)40(53)33(45)23-27(4)5;/h16-18,20-21,26-29,33-38,45,51H,13-15,19,22-25H2,1-12H3,(H,46,52)(H,47,56);/q-2;/t28-,29+,33-,34-,35-,36-,37+,38-;/m0./s1.

What are the key properties of [(2S)-1-[(2S)-2-[[(2S)-1-[(2R,3S)-4-[[(3S,4R,5S)-5-hydroxy-3,10-dimethyl-7-oxoundecan-4-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-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-3,10-dimethyl-7-oxoundecan-4-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-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 918.98 g/mol, XLogP of 5.45, 22 rotatable bonds, 3 hydrogen bond donors, and 10 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-3,10-dimethyl-7-oxoundecan-4-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-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 59680904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).