acetic acid;[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-[(3-aminopropanoylamino)methyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate

C32H51N3O10 — CID 131745715

About acetic acid;[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-[(3-aminopropanoylamino)methyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate

acetic acid;[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-[(3-aminopropanoylamino)methyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate (PubChem CID 131745715) has the molecular formula C32H51N3O10 and a molecular weight of 637.77 g/mol. Its IUPAC name is acetic acid;[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-[(3-aminopropanoylamino)methyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate.

Molecular Properties

• Compound Name: acetic acid;[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-[(3-aminopropanoylamino)methyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
• PubChem CID: 131745715
• Molecular Formula: C32H51N3O10
• Molecular Weight: 637.77 g/mol
• Exact Mass: 637.36
• IUPAC Name: acetic acid;[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-[(3-aminopropanoylamino)methyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
• SMILES: CC(=O)O.CC(=O)O[C@@H](C)/C=C\C(=O)N[C@@H]1C[C@H](C)[C@H](C/C=C(C)/C=C/[C@H]2O[C@H](CNC(=O)CCN)C[C@@]3(CO3)[C@@H]2O)O[C@@H]1C
• InChI: InChI=1S/C30H47N3O8.C2H4O2/c1-18(7-10-26-29(37)30(17-38-30)15-23(41-26)16-32-27(35)12-13-31)6-9-25-19(2)14-24(21(4)40-25)33-28(36)11-8-20(3)39-22(5)34;1-2(3)4/h6-8,10-11,19-21,23-26,29,37H,9,12-17,31H2,1-5H3,(H,32,35)(H,33,36);1H3,(H,3,4)/b10-7+,11-8-,18-6+;/t19-,20-,21+,23-,24+,25-,26+,29+,30+;/m0./s1
• InChIKey: REQYUPLGJIQHLD-QSRVTSKWSA-N
• XLogP: 1.53
• TPSA: 199.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.77
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-[(3-aminopropanoylamino)methyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?

The IUPAC name of acetic acid;[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-[(3-aminopropanoylamino)methyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate (CID 131745715) is acetic acid;[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-[(3-aminopropanoylamino)methyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate.

What is the SMILES notation for acetic acid;[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-[(3-aminopropanoylamino)methyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?

The canonical SMILES for acetic acid;[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-[(3-aminopropanoylamino)methyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate is CC(=O)O.CC(=O)O[C@@H](C)/C=C\C(=O)N[C@@H]1C[C@H](C)[C@H](C/C=C(C)/C=C/[C@H]2O[C@H](CNC(=O)CCN)C[C@@]3(CO3)[C@@H]2O)O[C@@H]1C.

What is the InChIKey of acetic acid;[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-[(3-aminopropanoylamino)methyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?

The InChIKey is REQYUPLGJIQHLD-QSRVTSKWSA-N. The full InChI is InChI=1S/C30H47N3O8.C2H4O2/c1-18(7-10-26-29(37)30(17-38-30)15-23(41-26)16-32-27(35)12-13-31)6-9-25-19(2)14-24(21(4)40-25)33-28(36)11-8-20(3)39-22(5)34;1-2(3)4/h6-8,10-11,19-21,23-26,29,37H,9,12-17,31H2,1-5H3,(H,32,35)(H,33,36);1H3,(H,3,4)/b10-7+,11-8-,18-6+;/t19-,20-,21+,23-,24+,25-,26+,29+,30+;/m0./s1.

What are the key properties of acetic acid;[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-[(3-aminopropanoylamino)methyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?

acetic acid;[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-[(3-aminopropanoylamino)methyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate has a molecular weight of 637.77 g/mol, XLogP of 1.53, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-[(3-aminopropanoylamino)methyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate is sourced from PubChem (CID 131745715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).