(2S)-2-[[2-[[2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-N-[2-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-10-(piperidin-1-ylmethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-7-yl]amino]-2-oxoethyl]-3-phenylpropanamide

C54H62FN9O14 — CID 166138824

About (2S)-2-[[2-[[2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-N-[2-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-10-(piperidin-1-ylmethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-7-yl]amino]-2-oxoethyl]-3-phenylpropanamide

(2S)-2-[[2-[[2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-N-[2-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-10-(piperidin-1-ylmethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-7-yl]amino]-2-oxoethyl]-3-phenylpropanamide (PubChem CID 166138824) has the molecular formula C54H62FN9O14 and a molecular weight of 1080.14 g/mol. Its IUPAC name is (2S)-2-[[2-[[2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-N-[2-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-10-(piperidin-1-ylmethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-7-yl]amino]-2-oxoethyl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-[[2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-N-[2-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-10-(piperidin-1-ylmethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-7-yl]amino]-2-oxoethyl]-3-phenylpropanamide
• PubChem CID: 166138824
• Molecular Formula: C54H62FN9O14
• Molecular Weight: 1080.14 g/mol
• Exact Mass: 1079.44
• IUPAC Name: (2S)-2-[[2-[[2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-N-[2-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-10-(piperidin-1-ylmethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-7-yl]amino]-2-oxoethyl]-3-phenylpropanamide
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(NC(=O)CNC(=O)[C@H](Cc3ccccc3)NC(=O)CNC(=O)CNC(=O)CCOCCOCCOCCN3C(=O)C=CC3=O)cc1c2CN1CCCCC1
• InChI: InChI=1S/C54H62FN9O14/c1-2-54(74)38-25-43-50-36(31-64(43)52(72)37(38)32-78-53(54)73)35(30-62-14-7-4-8-15-62)34-24-41(39(55)26-40(34)61-50)59-47(68)29-58-51(71)42(23-33-9-5-3-6-10-33)60-46(67)28-57-45(66)27-56-44(65)13-17-75-19-21-77-22-20-76-18-16-63-48(69)11-12-49(63)70/h3,5-6,9-12,24-26,42,74H,2,4,7-8,13-23,27-32H2,1H3,(H,56,65)(H,57,66)(H,58,71)(H,59,68)(H,60,67)/t42-,54-/m0/s1
• InChIKey: JAWUHJZCYQBPOH-DRJGXSNKSA-N
• XLogP: 0.58
• TPSA: 295.23 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 26
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1080.14
LogP ≤ 5	0.58
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-N-[2-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-10-(piperidin-1-ylmethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-7-yl]amino]-2-oxoethyl]-3-phenylpropanamide?

The IUPAC name of (2S)-2-[[2-[[2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-N-[2-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-10-(piperidin-1-ylmethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-7-yl]amino]-2-oxoethyl]-3-phenylpropanamide (CID 166138824) is (2S)-2-[[2-[[2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-N-[2-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-10-(piperidin-1-ylmethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-7-yl]amino]-2-oxoethyl]-3-phenylpropanamide.

What is the SMILES notation for (2S)-2-[[2-[[2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-N-[2-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-10-(piperidin-1-ylmethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-7-yl]amino]-2-oxoethyl]-3-phenylpropanamide?

The canonical SMILES for (2S)-2-[[2-[[2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-N-[2-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-10-(piperidin-1-ylmethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-7-yl]amino]-2-oxoethyl]-3-phenylpropanamide is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(NC(=O)CNC(=O)[C@H](Cc3ccccc3)NC(=O)CNC(=O)CNC(=O)CCOCCOCCOCCN3C(=O)C=CC3=O)cc1c2CN1CCCCC1.

What is the InChIKey of (2S)-2-[[2-[[2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-N-[2-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-10-(piperidin-1-ylmethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-7-yl]amino]-2-oxoethyl]-3-phenylpropanamide?

The InChIKey is JAWUHJZCYQBPOH-DRJGXSNKSA-N. The full InChI is InChI=1S/C54H62FN9O14/c1-2-54(74)38-25-43-50-36(31-64(43)52(72)37(38)32-78-53(54)73)35(30-62-14-7-4-8-15-62)34-24-41(39(55)26-40(34)61-50)59-47(68)29-58-51(71)42(23-33-9-5-3-6-10-33)60-46(67)28-57-45(66)27-56-44(65)13-17-75-19-21-77-22-20-76-18-16-63-48(69)11-12-49(63)70/h3,5-6,9-12,24-26,42,74H,2,4,7-8,13-23,27-32H2,1H3,(H,56,65)(H,57,66)(H,58,71)(H,59,68)(H,60,67)/t42-,54-/m0/s1.

What are the key properties of (2S)-2-[[2-[[2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-N-[2-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-10-(piperidin-1-ylmethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-7-yl]amino]-2-oxoethyl]-3-phenylpropanamide?

(2S)-2-[[2-[[2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-N-[2-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-10-(piperidin-1-ylmethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-7-yl]amino]-2-oxoethyl]-3-phenylpropanamide has a molecular weight of 1080.14 g/mol, XLogP of 0.58, 26 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[[2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-N-[2-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-10-(piperidin-1-ylmethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-7-yl]amino]-2-oxoethyl]-3-phenylpropanamide is sourced from PubChem (CID 166138824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).