2-[[[2-[[(2S)-2-[[2-[[2-[3-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]ethyl N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamate

C53H60FN9O15 — CID 171559139

About 2-[[[2-[[(2S)-2-[[2-[[2-[3-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]ethyl N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamate

2-[[[2-[[(2S)-2-[[2-[[2-[3-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]ethyl N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamate (PubChem CID 171559139) has the molecular formula C53H60FN9O15 and a molecular weight of 1082.11 g/mol. Its IUPAC name is 2-[[[2-[[(2S)-2-[[2-[[2-[3-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]ethyl N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamate.

Molecular Properties

• Compound Name: 2-[[[2-[[(2S)-2-[[2-[[2-[3-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]ethyl N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamate
• PubChem CID: 171559139
• Molecular Formula: C53H60FN9O15
• Molecular Weight: 1082.11 g/mol
• Exact Mass: 1081.42
• IUPAC Name: 2-[[[2-[[(2S)-2-[[2-[[2-[3-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]ethyl N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamate
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)OCCOCNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CCOCCN1C(=O)CC(C)C1=O)CC3
• InChI: InChI=1S/C53H60FN9O15/c1-4-53(74)34-20-39-47-32(25-63(39)50(71)33(34)26-78-51(53)72)46-36(11-10-31-29(3)35(54)21-37(60-47)45(31)46)61-52(73)77-17-16-76-27-58-42(66)23-57-48(69)38(19-30-8-6-5-7-9-30)59-43(67)24-56-41(65)22-55-40(64)12-14-75-15-13-62-44(68)18-28(2)49(62)70/h5-9,20-21,28,36,38,74H,4,10-19,22-27H2,1-3H3,(H,55,64)(H,56,65)(H,57,69)(H,58,66)(H,59,67)(H,61,73)/t28?,36-,38-,53-/m0/s1
• InChIKey: FEYFBPQGKBMFCP-FTAUXNMQSA-N
• XLogP: 0.21
• TPSA: 321.09 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 23
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1082.11
LogP ≤ 5	0.21
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

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 2-[[[2-[[(2S)-2-[[2-[[2-[3-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]ethyl N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamate?

The IUPAC name of 2-[[[2-[[(2S)-2-[[2-[[2-[3-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]ethyl N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamate (CID 171559139) is 2-[[[2-[[(2S)-2-[[2-[[2-[3-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]ethyl N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamate.

What is the SMILES notation for 2-[[[2-[[(2S)-2-[[2-[[2-[3-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]ethyl N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamate?

The canonical SMILES for 2-[[[2-[[(2S)-2-[[2-[[2-[3-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]ethyl N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamate is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)OCCOCNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CCOCCN1C(=O)CC(C)C1=O)CC3.

What is the InChIKey of 2-[[[2-[[(2S)-2-[[2-[[2-[3-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]ethyl N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamate?

The InChIKey is FEYFBPQGKBMFCP-FTAUXNMQSA-N. The full InChI is InChI=1S/C53H60FN9O15/c1-4-53(74)34-20-39-47-32(25-63(39)50(71)33(34)26-78-51(53)72)46-36(11-10-31-29(3)35(54)21-37(60-47)45(31)46)61-52(73)77-17-16-76-27-58-42(66)23-57-48(69)38(19-30-8-6-5-7-9-30)59-43(67)24-56-41(65)22-55-40(64)12-14-75-15-13-62-44(68)18-28(2)49(62)70/h5-9,20-21,28,36,38,74H,4,10-19,22-27H2,1-3H3,(H,55,64)(H,56,65)(H,57,69)(H,58,66)(H,59,67)(H,61,73)/t28?,36-,38-,53-/m0/s1.

What are the key properties of 2-[[[2-[[(2S)-2-[[2-[[2-[3-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]ethyl N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamate?

2-[[[2-[[(2S)-2-[[2-[[2-[3-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]ethyl N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamate has a molecular weight of 1082.11 g/mol, XLogP of 0.21, 23 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[2-[[(2S)-2-[[2-[[2-[3-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]ethyl N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamate is sourced from PubChem (CID 171559139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).