[4-[(3S)-3-[[(2S)-6-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl (6S)-7-hydroxy-12-methoxy-11-[[(6S)-12-methoxy-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(13),7,9,11-tetraen-11-yl]oxymethoxymethoxy]-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(13),9,11-triene-8-carboxylate

C56H65N7O17 — CID 165013221

About [4-[(3S)-3-[[(2S)-6-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl (6S)-7-hydroxy-12-methoxy-11-[[(6S)-12-methoxy-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(13),7,9,11-tetraen-11-yl]oxymethoxymethoxy]-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(13),9,11-triene-8-carboxylate

[4-[(3S)-3-[[(2S)-6-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl (6S)-7-hydroxy-12-methoxy-11-[[(6S)-12-methoxy-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(13),7,9,11-tetraen-11-yl]oxymethoxymethoxy]-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(13),9,11-triene-8-carboxylate (PubChem CID 165013221) has the molecular formula C56H65N7O17 and a molecular weight of 1108.17 g/mol. Its IUPAC name is [4-[(3S)-3-[[(2S)-6-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl (6S)-7-hydroxy-12-methoxy-11-[[(6S)-12-methoxy-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(13),7,9,11-tetraen-11-yl]oxymethoxymethoxy]-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(13),9,11-triene-8-carboxylate.

Molecular Properties

• Compound Name: [4-[(3S)-3-[[(2S)-6-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl (6S)-7-hydroxy-12-methoxy-11-[[(6S)-12-methoxy-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(13),7,9,11-tetraen-11-yl]oxymethoxymethoxy]-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(13),9,11-triene-8-carboxylate
• PubChem CID: 165013221
• Molecular Formula: C56H65N7O17
• Molecular Weight: 1108.17 g/mol
• Exact Mass: 1107.44
• IUPAC Name: [4-[(3S)-3-[[(2S)-6-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl (6S)-7-hydroxy-12-methoxy-11-[[(6S)-12-methoxy-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(13),7,9,11-tetraen-11-yl]oxymethoxymethoxy]-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(13),9,11-triene-8-carboxylate
• SMILES: COc1cc2c(cc1OCOCOc1cc3c(cc1OC)C(=O)N1CC[C@H]1C(O)N3C(=O)OCc1ccc(CC(=O)[C@H](C)NC(=O)C(CC(=O)CCOCCNC(=O)CCN3C(=O)C=CC3=O)C(C)C)cc1)N=C[C@@H]1CCN1C2=O
• InChI: InChI=1S/C56H65N7O17/c1-32(2)38(23-37(64)15-20-76-21-16-57-49(66)14-19-62-50(67)10-11-51(62)68)52(69)59-33(3)44(65)22-34-6-8-35(9-7-34)29-78-56(73)63-43-27-48(46(75-5)25-40(43)54(71)61-18-13-42(61)55(63)72)80-31-77-30-79-47-26-41-39(24-45(47)74-4)53(70)60-17-12-36(60)28-58-41/h6-11,24-28,32-33,36,38,42,55,72H,12-23,29-31H2,1-5H3,(H,57,66)(H,59,69)/t33-,36-,38?,42-,55?/m0/s1
• InChIKey: KABBJBJLLHOQCM-FAOUZQHPSA-N
• XLogP: 3.40
• TPSA: 287.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 27
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1108.17
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(3S)-3-[[(2S)-6-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl (6S)-7-hydroxy-12-methoxy-11-[[(6S)-12-methoxy-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(13),7,9,11-tetraen-11-yl]oxymethoxymethoxy]-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(13),9,11-triene-8-carboxylate?

The IUPAC name of [4-[(3S)-3-[[(2S)-6-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl (6S)-7-hydroxy-12-methoxy-11-[[(6S)-12-methoxy-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(13),7,9,11-tetraen-11-yl]oxymethoxymethoxy]-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(13),9,11-triene-8-carboxylate (CID 165013221) is [4-[(3S)-3-[[(2S)-6-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl (6S)-7-hydroxy-12-methoxy-11-[[(6S)-12-methoxy-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(13),7,9,11-tetraen-11-yl]oxymethoxymethoxy]-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(13),9,11-triene-8-carboxylate.

What is the SMILES notation for [4-[(3S)-3-[[(2S)-6-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl (6S)-7-hydroxy-12-methoxy-11-[[(6S)-12-methoxy-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(13),7,9,11-tetraen-11-yl]oxymethoxymethoxy]-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(13),9,11-triene-8-carboxylate?

The canonical SMILES for [4-[(3S)-3-[[(2S)-6-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl (6S)-7-hydroxy-12-methoxy-11-[[(6S)-12-methoxy-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(13),7,9,11-tetraen-11-yl]oxymethoxymethoxy]-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(13),9,11-triene-8-carboxylate is COc1cc2c(cc1OCOCOc1cc3c(cc1OC)C(=O)N1CC[C@H]1C(O)N3C(=O)OCc1ccc(CC(=O)[C@H](C)NC(=O)C(CC(=O)CCOCCNC(=O)CCN3C(=O)C=CC3=O)C(C)C)cc1)N=C[C@@H]1CCN1C2=O.

What is the InChIKey of [4-[(3S)-3-[[(2S)-6-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl (6S)-7-hydroxy-12-methoxy-11-[[(6S)-12-methoxy-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(13),7,9,11-tetraen-11-yl]oxymethoxymethoxy]-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(13),9,11-triene-8-carboxylate?

The InChIKey is KABBJBJLLHOQCM-FAOUZQHPSA-N. The full InChI is InChI=1S/C56H65N7O17/c1-32(2)38(23-37(64)15-20-76-21-16-57-49(66)14-19-62-50(67)10-11-51(62)68)52(69)59-33(3)44(65)22-34-6-8-35(9-7-34)29-78-56(73)63-43-27-48(46(75-5)25-40(43)54(71)61-18-13-42(61)55(63)72)80-31-77-30-79-47-26-41-39(24-45(47)74-4)53(70)60-17-12-36(60)28-58-41/h6-11,24-28,32-33,36,38,42,55,72H,12-23,29-31H2,1-5H3,(H,57,66)(H,59,69)/t33-,36-,38?,42-,55?/m0/s1.

What are the key properties of [4-[(3S)-3-[[(2S)-6-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl (6S)-7-hydroxy-12-methoxy-11-[[(6S)-12-methoxy-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(13),7,9,11-tetraen-11-yl]oxymethoxymethoxy]-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(13),9,11-triene-8-carboxylate?

[4-[(3S)-3-[[(2S)-6-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl (6S)-7-hydroxy-12-methoxy-11-[[(6S)-12-methoxy-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(13),7,9,11-tetraen-11-yl]oxymethoxymethoxy]-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(13),9,11-triene-8-carboxylate has a molecular weight of 1108.17 g/mol, XLogP of 3.40, 27 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(3S)-3-[[(2S)-6-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl (6S)-7-hydroxy-12-methoxy-11-[[(6S)-12-methoxy-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(13),7,9,11-tetraen-11-yl]oxymethoxymethoxy]-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(13),9,11-triene-8-carboxylate is sourced from PubChem (CID 165013221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).