prop-2-enyl (4S)-4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-5-[[2-[[4-[[4-[(1S,2S,6R,8S,9S,11S,12S)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]methoxymethylamino]-2-oxoethyl]amino]-5-oxopentanoate

C64H70N4O14 — CID 176584331

About prop-2-enyl (4S)-4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-5-[[2-[[4-[[4-[(1S,2S,6R,8S,9S,11S,12S)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]methoxymethylamino]-2-oxoethyl]amino]-5-oxopentanoate

prop-2-enyl (4S)-4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-5-[[2-[[4-[[4-[(1S,2S,6R,8S,9S,11S,12S)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]methoxymethylamino]-2-oxoethyl]amino]-5-oxopentanoate (PubChem CID 176584331) has the molecular formula C64H70N4O14 and a molecular weight of 1119.28 g/mol. Its IUPAC name is prop-2-enyl (4S)-4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-5-[[2-[[4-[[4-[(1S,2S,6R,8S,9S,11S,12S)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]methoxymethylamino]-2-oxoethyl]amino]-5-oxopentanoate.

Molecular Properties

• Compound Name: prop-2-enyl (4S)-4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-5-[[2-[[4-[[4-[(1S,2S,6R,8S,9S,11S,12S)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]methoxymethylamino]-2-oxoethyl]amino]-5-oxopentanoate
• PubChem CID: 176584331
• Molecular Formula: C64H70N4O14
• Molecular Weight: 1119.28 g/mol
• Exact Mass: 1118.49
• IUPAC Name: prop-2-enyl (4S)-4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-5-[[2-[[4-[[4-[(1S,2S,6R,8S,9S,11S,12S)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]methoxymethylamino]-2-oxoethyl]amino]-5-oxopentanoate
• SMILES: C=CCOC(=O)CC[C@H](NC(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCC(=O)NCOCc1ccc(Cc2ccc([C@@H]3OC4C[C@H]5[C@@H]6CCC7=CC(=O)C=CC7(C)[C@H]6[C@@H](O)C[C@]5(C)[C@]4(C(=O)CO)O3)cc2)cc1
• InChI: InChI=1S/C64H70N4O14/c1-4-27-79-57(75)24-23-51(68-56(74)33-66-61(77)80-36-49-46-11-7-5-9-44(46)45-10-6-8-12-47(45)49)59(76)65-32-55(73)67-37-78-35-40-15-13-38(14-16-40)28-39-17-19-41(20-18-39)60-81-54-30-50-48-22-21-42-29-43(70)25-26-62(42,2)58(48)52(71)31-63(50,3)64(54,82-60)53(72)34-69/h4-20,25-26,29,48-52,54,58,60,69,71H,1,21-24,27-28,30-37H2,2-3H3,(H,65,76)(H,66,77)(H,67,73)(H,68,74)/t48-,50-,51-,52-,54?,58+,60+,62?,63-,64+/m0/s1
• InChIKey: IKLBIQFPEUDKJV-KOTLIRDGSA-N
• XLogP: 6.12
• TPSA: 254.22 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1119.28
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (4S)-4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-5-[[2-[[4-[[4-[(1S,2S,6R,8S,9S,11S,12S)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]methoxymethylamino]-2-oxoethyl]amino]-5-oxopentanoate?

The IUPAC name of prop-2-enyl (4S)-4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-5-[[2-[[4-[[4-[(1S,2S,6R,8S,9S,11S,12S)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]methoxymethylamino]-2-oxoethyl]amino]-5-oxopentanoate (CID 176584331) is prop-2-enyl (4S)-4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-5-[[2-[[4-[[4-[(1S,2S,6R,8S,9S,11S,12S)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]methoxymethylamino]-2-oxoethyl]amino]-5-oxopentanoate.

What is the SMILES notation for prop-2-enyl (4S)-4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-5-[[2-[[4-[[4-[(1S,2S,6R,8S,9S,11S,12S)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]methoxymethylamino]-2-oxoethyl]amino]-5-oxopentanoate?

The canonical SMILES for prop-2-enyl (4S)-4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-5-[[2-[[4-[[4-[(1S,2S,6R,8S,9S,11S,12S)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]methoxymethylamino]-2-oxoethyl]amino]-5-oxopentanoate is C=CCOC(=O)CC[C@H](NC(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCC(=O)NCOCc1ccc(Cc2ccc([C@@H]3OC4C[C@H]5[C@@H]6CCC7=CC(=O)C=CC7(C)[C@H]6[C@@H](O)C[C@]5(C)[C@]4(C(=O)CO)O3)cc2)cc1.

What is the InChIKey of prop-2-enyl (4S)-4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-5-[[2-[[4-[[4-[(1S,2S,6R,8S,9S,11S,12S)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]methoxymethylamino]-2-oxoethyl]amino]-5-oxopentanoate?

The InChIKey is IKLBIQFPEUDKJV-KOTLIRDGSA-N. The full InChI is InChI=1S/C64H70N4O14/c1-4-27-79-57(75)24-23-51(68-56(74)33-66-61(77)80-36-49-46-11-7-5-9-44(46)45-10-6-8-12-47(45)49)59(76)65-32-55(73)67-37-78-35-40-15-13-38(14-16-40)28-39-17-19-41(20-18-39)60-81-54-30-50-48-22-21-42-29-43(70)25-26-62(42,2)58(48)52(71)31-63(50,3)64(54,82-60)53(72)34-69/h4-20,25-26,29,48-52,54,58,60,69,71H,1,21-24,27-28,30-37H2,2-3H3,(H,65,76)(H,66,77)(H,67,73)(H,68,74)/t48-,50-,51-,52-,54?,58+,60+,62?,63-,64+/m0/s1.

What are the key properties of prop-2-enyl (4S)-4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-5-[[2-[[4-[[4-[(1S,2S,6R,8S,9S,11S,12S)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]methoxymethylamino]-2-oxoethyl]amino]-5-oxopentanoate?

prop-2-enyl (4S)-4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-5-[[2-[[4-[[4-[(1S,2S,6R,8S,9S,11S,12S)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]methoxymethylamino]-2-oxoethyl]amino]-5-oxopentanoate has a molecular weight of 1119.28 g/mol, XLogP of 6.12, 22 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (4S)-4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-5-[[2-[[4-[[4-[(1S,2S,6R,8S,9S,11S,12S)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]methoxymethylamino]-2-oxoethyl]amino]-5-oxopentanoate is sourced from PubChem (CID 176584331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).