(2S)-2-[3-[2-[2-[2-[2-[[4-(6H-benzo[c][1]benzazocin-5-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[(2S)-1-[4-[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]anilino]-1-oxopropan-2-yl]-3-methylbut-3-enamide

C69H87N5O15 — CID 163588518

About (2S)-2-[3-[2-[2-[2-[2-[[4-(6H-benzo[c][1]benzazocin-5-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[(2S)-1-[4-[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]anilino]-1-oxopropan-2-yl]-3-methylbut-3-enamide

(2S)-2-[3-[2-[2-[2-[2-[[4-(6H-benzo[c][1]benzazocin-5-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[(2S)-1-[4-[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]anilino]-1-oxopropan-2-yl]-3-methylbut-3-enamide (PubChem CID 163588518) has the molecular formula C69H87N5O15 and a molecular weight of 1226.47 g/mol. Its IUPAC name is (2S)-2-[3-[2-[2-[2-[2-[[4-(6H-benzo[c][1]benzazocin-5-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[(2S)-1-[4-[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]anilino]-1-oxopropan-2-yl]-3-methylbut-3-enamide.

Molecular Properties

• Compound Name: (2S)-2-[3-[2-[2-[2-[2-[[4-(6H-benzo[c][1]benzazocin-5-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[(2S)-1-[4-[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]anilino]-1-oxopropan-2-yl]-3-methylbut-3-enamide
• PubChem CID: 163588518
• Molecular Formula: C69H87N5O15
• Molecular Weight: 1226.47 g/mol
• Exact Mass: 1225.62
• IUPAC Name: (2S)-2-[3-[2-[2-[2-[2-[[4-(6H-benzo[c][1]benzazocin-5-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[(2S)-1-[4-[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]anilino]-1-oxopropan-2-yl]-3-methylbut-3-enamide
• SMILES: C=C(C)[C@H](NC(=O)CCOCCOCCOCCOCCNC(=O)CCC(=O)N1Cc2ccccc2C=Cc2ccccc21)C(=O)N[C@@H](C)C(=O)Nc1ccc(OCC(=O)[C@@]23O[C@H](CCC)O[C@@H]2C[C@H]2[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@@]23C)cc1
• InChI: InChI=1S/C69H87N5O15/c1-7-12-62-88-58-40-54-53-24-19-49-39-51(75)27-29-67(49,5)63(53)56(76)41-68(54,6)69(58,89-62)57(77)43-87-52-22-20-50(21-23-52)72-65(81)45(4)71-66(82)64(44(2)3)73-60(79)28-31-83-33-35-85-37-38-86-36-34-84-32-30-70-59(78)25-26-61(80)74-42-48-15-9-8-13-46(48)17-18-47-14-10-11-16-55(47)74/h8-11,13-18,20-23,27,29,39,45,53-54,56,58,62-64,76H,2,7,12,19,24-26,28,30-38,40-43H2,1,3-6H3,(H,70,78)(H,71,82)(H,72,81)(H,73,79)/t45-,53-,54-,56-,58+,62+,63+,64-,67-,68-,69+/m0/s1
• InChIKey: GNNPENLOVZWCND-SSFMGOINSA-N
• XLogP: 7.38
• TPSA: 255.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 30
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1226.47
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[2-[2-[2-[2-[[4-(6H-benzo[c][1]benzazocin-5-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[(2S)-1-[4-[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]anilino]-1-oxopropan-2-yl]-3-methylbut-3-enamide?

The IUPAC name of (2S)-2-[3-[2-[2-[2-[2-[[4-(6H-benzo[c][1]benzazocin-5-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[(2S)-1-[4-[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]anilino]-1-oxopropan-2-yl]-3-methylbut-3-enamide (CID 163588518) is (2S)-2-[3-[2-[2-[2-[2-[[4-(6H-benzo[c][1]benzazocin-5-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[(2S)-1-[4-[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]anilino]-1-oxopropan-2-yl]-3-methylbut-3-enamide.

What is the SMILES notation for (2S)-2-[3-[2-[2-[2-[2-[[4-(6H-benzo[c][1]benzazocin-5-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[(2S)-1-[4-[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]anilino]-1-oxopropan-2-yl]-3-methylbut-3-enamide?

The canonical SMILES for (2S)-2-[3-[2-[2-[2-[2-[[4-(6H-benzo[c][1]benzazocin-5-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[(2S)-1-[4-[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]anilino]-1-oxopropan-2-yl]-3-methylbut-3-enamide is C=C(C)[C@H](NC(=O)CCOCCOCCOCCOCCNC(=O)CCC(=O)N1Cc2ccccc2C=Cc2ccccc21)C(=O)N[C@@H](C)C(=O)Nc1ccc(OCC(=O)[C@@]23O[C@H](CCC)O[C@@H]2C[C@H]2[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@@]23C)cc1.

What is the InChIKey of (2S)-2-[3-[2-[2-[2-[2-[[4-(6H-benzo[c][1]benzazocin-5-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[(2S)-1-[4-[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]anilino]-1-oxopropan-2-yl]-3-methylbut-3-enamide?

The InChIKey is GNNPENLOVZWCND-SSFMGOINSA-N. The full InChI is InChI=1S/C69H87N5O15/c1-7-12-62-88-58-40-54-53-24-19-49-39-51(75)27-29-67(49,5)63(53)56(76)41-68(54,6)69(58,89-62)57(77)43-87-52-22-20-50(21-23-52)72-65(81)45(4)71-66(82)64(44(2)3)73-60(79)28-31-83-33-35-85-37-38-86-36-34-84-32-30-70-59(78)25-26-61(80)74-42-48-15-9-8-13-46(48)17-18-47-14-10-11-16-55(47)74/h8-11,13-18,20-23,27,29,39,45,53-54,56,58,62-64,76H,2,7,12,19,24-26,28,30-38,40-43H2,1,3-6H3,(H,70,78)(H,71,82)(H,72,81)(H,73,79)/t45-,53-,54-,56-,58+,62+,63+,64-,67-,68-,69+/m0/s1.

What are the key properties of (2S)-2-[3-[2-[2-[2-[2-[[4-(6H-benzo[c][1]benzazocin-5-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[(2S)-1-[4-[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]anilino]-1-oxopropan-2-yl]-3-methylbut-3-enamide?

(2S)-2-[3-[2-[2-[2-[2-[[4-(6H-benzo[c][1]benzazocin-5-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[(2S)-1-[4-[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]anilino]-1-oxopropan-2-yl]-3-methylbut-3-enamide has a molecular weight of 1226.47 g/mol, XLogP of 7.38, 30 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-[2-[2-[2-[2-[[4-(6H-benzo[c][1]benzazocin-5-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[(2S)-1-[4-[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]anilino]-1-oxopropan-2-yl]-3-methylbut-3-enamide is sourced from PubChem (CID 163588518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).