methyl (E)-3-[4-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]methoxy]-1,6-bis[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1,6-dioxohexan-2-yl]oxymethyl]phenyl]prop-2-enoate

C40H54N4O12 — CID 5327475

About methyl (E)-3-[4-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]methoxy]-1,6-bis[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1,6-dioxohexan-2-yl]oxymethyl]phenyl]prop-2-enoate

methyl (E)-3-[4-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]methoxy]-1,6-bis[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1,6-dioxohexan-2-yl]oxymethyl]phenyl]prop-2-enoate (PubChem CID 5327475) has the molecular formula C40H54N4O12 and a molecular weight of 782.89 g/mol. Its IUPAC name is methyl (E)-3-[4-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]methoxy]-1,6-bis[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1,6-dioxohexan-2-yl]oxymethyl]phenyl]prop-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-3-[4-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]methoxy]-1,6-bis[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1,6-dioxohexan-2-yl]oxymethyl]phenyl]prop-2-enoate
• PubChem CID: 5327475
• Molecular Formula: C40H54N4O12
• Molecular Weight: 782.89 g/mol
• Exact Mass: 782.37
• IUPAC Name: methyl (E)-3-[4-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]methoxy]-1,6-bis[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1,6-dioxohexan-2-yl]oxymethyl]phenyl]prop-2-enoate
• SMILES: CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccc(/C=C/C(=O)OC)cc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccc(/C=C/C(=O)OC)cc1)C(=O)N[C@H](C(=O)NC)C(C)C)C(C)C
• InChI: InChI=1S/C40H54N4O12/c1-23(2)31(37(49)41-5)43-39(51)35(55-21-27-13-9-25(10-14-27)17-19-29(45)53-7)33(47)34(48)36(40(52)44-32(24(3)4)38(50)42-6)56-22-28-15-11-26(12-16-28)18-20-30(46)54-8/h9-20,23-24,31-36,47-48H,21-22H2,1-8H3,(H,41,49)(H,42,50)(H,43,51)(H,44,52)/b19-17+,20-18+/t31-,32-,33+,34+,35+,36+/m0/s1
• InChIKey: BIPBOTWHSNMRCV-ZKKZGDMFSA-N
• XLogP: 1.02
• TPSA: 227.92 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	782.89
LogP ≤ 5	1.02
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]methoxy]-1,6-bis[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1,6-dioxohexan-2-yl]oxymethyl]phenyl]prop-2-enoate?

The IUPAC name of methyl (E)-3-[4-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]methoxy]-1,6-bis[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1,6-dioxohexan-2-yl]oxymethyl]phenyl]prop-2-enoate (CID 5327475) is methyl (E)-3-[4-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]methoxy]-1,6-bis[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1,6-dioxohexan-2-yl]oxymethyl]phenyl]prop-2-enoate.

What is the SMILES notation for methyl (E)-3-[4-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]methoxy]-1,6-bis[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1,6-dioxohexan-2-yl]oxymethyl]phenyl]prop-2-enoate?

The canonical SMILES for methyl (E)-3-[4-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]methoxy]-1,6-bis[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1,6-dioxohexan-2-yl]oxymethyl]phenyl]prop-2-enoate is CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccc(/C=C/C(=O)OC)cc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccc(/C=C/C(=O)OC)cc1)C(=O)N[C@H](C(=O)NC)C(C)C)C(C)C.

What is the InChIKey of methyl (E)-3-[4-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]methoxy]-1,6-bis[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1,6-dioxohexan-2-yl]oxymethyl]phenyl]prop-2-enoate?

The InChIKey is BIPBOTWHSNMRCV-ZKKZGDMFSA-N. The full InChI is InChI=1S/C40H54N4O12/c1-23(2)31(37(49)41-5)43-39(51)35(55-21-27-13-9-25(10-14-27)17-19-29(45)53-7)33(47)34(48)36(40(52)44-32(24(3)4)38(50)42-6)56-22-28-15-11-26(12-16-28)18-20-30(46)54-8/h9-20,23-24,31-36,47-48H,21-22H2,1-8H3,(H,41,49)(H,42,50)(H,43,51)(H,44,52)/b19-17+,20-18+/t31-,32-,33+,34+,35+,36+/m0/s1.

What are the key properties of methyl (E)-3-[4-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]methoxy]-1,6-bis[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1,6-dioxohexan-2-yl]oxymethyl]phenyl]prop-2-enoate?

methyl (E)-3-[4-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]methoxy]-1,6-bis[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1,6-dioxohexan-2-yl]oxymethyl]phenyl]prop-2-enoate has a molecular weight of 782.89 g/mol, XLogP of 1.02, 21 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-3-[4-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]methoxy]-1,6-bis[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1,6-dioxohexan-2-yl]oxymethyl]phenyl]prop-2-enoate is sourced from PubChem (CID 5327475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).