(2S)-2-[[(1R,4E,6R)-6-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxy-1-methylcyclooct-4-ene-1-carbonyl]amino]butanedioic acid

C₅₄H₈₆N₆O₁₄ — CID 162728377

About (2S)-2-[[(1R,4E,6R)-6-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxy-1-methylcyclooct-4-ene-1-carbonyl]amino]butanedioic acid

(2S)-2-[[(1R,4E,6R)-6-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxy-1-methylcyclooct-4-ene-1-carbonyl]amino]butanedioic acid (PubChem CID 162728377) has the molecular formula C₅₄H₈₆N₆O₁₄ and a molecular weight of 1043.31 g/mol. Its IUPAC name is (2S)-2-[[(1R,4E,6R)-6-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxy-1-methylcyclooct-4-ene-1-carbonyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(1R,4E,6R)-6-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxy-1-methylcyclooct-4-ene-1-carbonyl]amino]butanedioic acid
• PubChem CID: 162728377
• Molecular Formula: C₅₄H₈₆N₆O₁₄
• Molecular Weight: 1043.31 g/mol
• Exact Mass: 1042.62
• IUPAC Name: (2S)-2-[[(1R,4E,6R)-6-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxy-1-methylcyclooct-4-ene-1-carbonyl]amino]butanedioic acid
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)O[C@H]1/C=C\CC[C@@](C)(C(=O)N[C@@H](CC(=O)O)C(=O)O)CC1)C(C)C
• InChI: InChI=1S/C54H86N6O14/c1-14-33(6)45(40(72-12)30-41(61)60-28-20-24-39(60)47(73-13)34(7)48(65)55-35(8)46(64)36-21-16-15-17-22-36)58(10)50(67)43(31(2)3)57-49(66)44(32(4)5)59(11)53(71)74-37-23-18-19-26-54(9,27-25-37)52(70)56-38(51(68)69)29-42(62)63/h15-18,21-23,31-35,37-40,43-47,64H,14,19-20,24-30H2,1-13H3,(H,55,65)(H,56,70)(H,57,66)(H,62,63)(H,68,69)/b23-18-/t33-,34+,35+,37-,38-,39-,40+,43-,44-,45-,46+,47+,54+/m0/s1
• InChIKey: MPAQEANQHFKXKN-BZIFTLHRSA-N
• XLogP: 4.93
• TPSA: 270.75 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 26
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1043.31
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1R,4E,6R)-6-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxy-1-methylcyclooct-4-ene-1-carbonyl]amino]butanedioic acid?

The IUPAC name of (2S)-2-[[(1R,4E,6R)-6-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxy-1-methylcyclooct-4-ene-1-carbonyl]amino]butanedioic acid (CID 162728377) is (2S)-2-[[(1R,4E,6R)-6-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxy-1-methylcyclooct-4-ene-1-carbonyl]amino]butanedioic acid.

What is the SMILES notation for (2S)-2-[[(1R,4E,6R)-6-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxy-1-methylcyclooct-4-ene-1-carbonyl]amino]butanedioic acid?

The canonical SMILES for (2S)-2-[[(1R,4E,6R)-6-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxy-1-methylcyclooct-4-ene-1-carbonyl]amino]butanedioic acid is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)O[C@H]1/C=C\CC[C@@](C)(C(=O)N[C@@H](CC(=O)O)C(=O)O)CC1)C(C)C.

What is the InChIKey of (2S)-2-[[(1R,4E,6R)-6-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxy-1-methylcyclooct-4-ene-1-carbonyl]amino]butanedioic acid?

The InChIKey is MPAQEANQHFKXKN-BZIFTLHRSA-N. The full InChI is InChI=1S/C54H86N6O14/c1-14-33(6)45(40(72-12)30-41(61)60-28-20-24-39(60)47(73-13)34(7)48(65)55-35(8)46(64)36-21-16-15-17-22-36)58(10)50(67)43(31(2)3)57-49(66)44(32(4)5)59(11)53(71)74-37-23-18-19-26-54(9,27-25-37)52(70)56-38(51(68)69)29-42(62)63/h15-18,21-23,31-35,37-40,43-47,64H,14,19-20,24-30H2,1-13H3,(H,55,65)(H,56,70)(H,57,66)(H,62,63)(H,68,69)/b23-18-/t33-,34+,35+,37-,38-,39-,40+,43-,44-,45-,46+,47+,54+/m0/s1.

What are the key properties of (2S)-2-[[(1R,4E,6R)-6-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxy-1-methylcyclooct-4-ene-1-carbonyl]amino]butanedioic acid?

(2S)-2-[[(1R,4E,6R)-6-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxy-1-methylcyclooct-4-ene-1-carbonyl]amino]butanedioic acid has a molecular weight of 1043.31 g/mol, XLogP of 4.93, 26 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1R,4E,6R)-6-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxy-1-methylcyclooct-4-ene-1-carbonyl]amino]butanedioic acid is sourced from PubChem (CID 162728377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 162728377 — identifiers, structure, computed properties (public domain)

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