(2S)-2-[[2-[[2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-N-[2-[[3-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methyl]-3-azabicyclo[3.1.1]heptan-6-yl]oxymethylamino]-2-oxoethyl]-3-phenylpropanamide

C57H66FN9O15 — CID 166138829

About (2S)-2-[[2-[[2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-N-[2-[[3-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methyl]-3-azabicyclo[3.1.1]heptan-6-yl]oxymethylamino]-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-[[3-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methyl]-3-azabicyclo[3.1.1]heptan-6-yl]oxymethylamino]-2-oxoethyl]-3-phenylpropanamide (PubChem CID 166138829) has the molecular formula C57H66FN9O15 and a molecular weight of 1136.20 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-[[3-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methyl]-3-azabicyclo[3.1.1]heptan-6-yl]oxymethylamino]-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-[[3-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methyl]-3-azabicyclo[3.1.1]heptan-6-yl]oxymethylamino]-2-oxoethyl]-3-phenylpropanamide
• PubChem CID: 166138829
• Molecular Formula: C57H66FN9O15
• Molecular Weight: 1136.20 g/mol
• Exact Mass: 1135.47
• 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-[[3-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methyl]-3-azabicyclo[3.1.1]heptan-6-yl]oxymethylamino]-2-oxoethyl]-3-phenylpropanamide
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)cc1c2CN1CC2CC(C1)C2OCNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CCOCCOCCOCCN1C(=O)C=CC1=O
• InChI: InChI=1S/C57H66FN9O15/c1-3-57(77)41-22-45-52-39(30-67(45)55(75)40(41)31-81-56(57)76)38(37-19-33(2)42(58)23-43(37)64-52)29-65-27-35-21-36(28-65)53(35)82-32-62-48(70)25-61-54(74)44(20-34-7-5-4-6-8-34)63-49(71)26-60-47(69)24-59-46(68)11-13-78-15-17-80-18-16-79-14-12-66-50(72)9-10-51(66)73/h4-10,19,22-23,35-36,44,53,77H,3,11-18,20-21,24-32H2,1-2H3,(H,59,68)(H,60,69)(H,61,74)(H,62,70)(H,63,71)/t35?,36?,44-,53?,57-/m0/s1
• InChIKey: HMGRQJBCQPVFJZ-PETIUAKNSA-N
• XLogP: -0.12
• TPSA: 304.46 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 28
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1136.20
LogP ≤ 5	-0.12
H-Bond Donors ≤ 5	6
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 (2S)-2-[[2-[[2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-N-[2-[[3-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methyl]-3-azabicyclo[3.1.1]heptan-6-yl]oxymethylamino]-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-[[3-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methyl]-3-azabicyclo[3.1.1]heptan-6-yl]oxymethylamino]-2-oxoethyl]-3-phenylpropanamide (CID 166138829) is (2S)-2-[[2-[[2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-N-[2-[[3-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methyl]-3-azabicyclo[3.1.1]heptan-6-yl]oxymethylamino]-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-[[3-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methyl]-3-azabicyclo[3.1.1]heptan-6-yl]oxymethylamino]-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-[[3-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methyl]-3-azabicyclo[3.1.1]heptan-6-yl]oxymethylamino]-2-oxoethyl]-3-phenylpropanamide is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)cc1c2CN1CC2CC(C1)C2OCNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CCOCCOCCOCCN1C(=O)C=CC1=O.

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-[[3-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methyl]-3-azabicyclo[3.1.1]heptan-6-yl]oxymethylamino]-2-oxoethyl]-3-phenylpropanamide?

The InChIKey is HMGRQJBCQPVFJZ-PETIUAKNSA-N. The full InChI is InChI=1S/C57H66FN9O15/c1-3-57(77)41-22-45-52-39(30-67(45)55(75)40(41)31-81-56(57)76)38(37-19-33(2)42(58)23-43(37)64-52)29-65-27-35-21-36(28-65)53(35)82-32-62-48(70)25-61-54(74)44(20-34-7-5-4-6-8-34)63-49(71)26-60-47(69)24-59-46(68)11-13-78-15-17-80-18-16-79-14-12-66-50(72)9-10-51(66)73/h4-10,19,22-23,35-36,44,53,77H,3,11-18,20-21,24-32H2,1-2H3,(H,59,68)(H,60,69)(H,61,74)(H,62,70)(H,63,71)/t35?,36?,44-,53?,57-/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-[[3-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methyl]-3-azabicyclo[3.1.1]heptan-6-yl]oxymethylamino]-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-[[3-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methyl]-3-azabicyclo[3.1.1]heptan-6-yl]oxymethylamino]-2-oxoethyl]-3-phenylpropanamide has a molecular weight of 1136.20 g/mol, XLogP of -0.12, 28 rotatable bonds, 6 hydrogen bond donors, and 18 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-[[3-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methyl]-3-azabicyclo[3.1.1]heptan-6-yl]oxymethylamino]-2-oxoethyl]-3-phenylpropanamide is sourced from PubChem (CID 166138829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).