2-[[[2-[[(2S)-2-[[2-[[2-[3-[2-[2-[2-(2,5-dioxo-3-tritiopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]ethyl N-[[(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]carbamate

C54H64FN9O17 — CID 177278572

About 2-[[[2-[[(2S)-2-[[2-[[2-[3-[2-[2-[2-(2,5-dioxo-3-tritiopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]ethyl N-[[(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]carbamate

2-[[[2-[[(2S)-2-[[2-[[2-[3-[2-[2-[2-(2,5-dioxo-3-tritiopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]ethyl N-[[(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]carbamate (PubChem CID 177278572) has the molecular formula C54H64FN9O17 and a molecular weight of 1132.16 g/mol. Its IUPAC name is 2-[[[2-[[(2S)-2-[[2-[[2-[3-[2-[2-[2-(2,5-dioxo-3-tritiopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]ethyl N-[[(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]carbamate.

Molecular Properties

• Compound Name: 2-[[[2-[[(2S)-2-[[2-[[2-[3-[2-[2-[2-(2,5-dioxo-3-tritiopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]ethyl N-[[(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]carbamate
• PubChem CID: 177278572
• Molecular Formula: C54H64FN9O17
• Molecular Weight: 1132.16 g/mol
• Exact Mass: 1131.45
• IUPAC Name: 2-[[[2-[[(2S)-2-[[2-[[2-[3-[2-[2-[2-(2,5-dioxo-3-tritiopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]ethyl N-[[(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]carbamate
• SMILES: [3H]C1CC(=O)N(CCOCCOCCOCCC(=O)NCC(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)NCOCCOC(=O)NCc2c3c(nc4cc(F)c(C)cc24)-c2cc4c(c(=O)n2C3)COC(=O)[C@]4(O)CC)C1=O
• InChI: InChI=1S/C54H64FN9O17/c1-3-54(75)38-23-42-49-36(29-64(42)51(72)37(38)30-81-52(54)73)35(34-21-32(2)39(55)24-40(34)62-49)25-59-53(74)80-20-19-79-31-60-45(67)27-58-50(71)41(22-33-7-5-4-6-8-33)61-46(68)28-57-44(66)26-56-43(65)11-13-76-15-17-78-18-16-77-14-12-63-47(69)9-10-48(63)70/h4-8,21,23-24,41,75H,3,9-20,22,25-31H2,1-2H3,(H,56,65)(H,57,66)(H,58,71)(H,59,74)(H,60,67)(H,61,68)/t41-,54-/m0/s1/i9T/t9?,41-,54-
• InChIKey: DGBGEXYHDRQVJT-JLDCIRLPSA-N
• XLogP: -0.49
• TPSA: 339.55 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 30
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1132.16
LogP ≤ 5	-0.49
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

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-[2-[2-(2,5-dioxo-3-tritiopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]ethyl N-[[(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]carbamate?

The IUPAC name of 2-[[[2-[[(2S)-2-[[2-[[2-[3-[2-[2-[2-(2,5-dioxo-3-tritiopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]ethyl N-[[(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]carbamate (CID 177278572) is 2-[[[2-[[(2S)-2-[[2-[[2-[3-[2-[2-[2-(2,5-dioxo-3-tritiopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]ethyl N-[[(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]carbamate.

What is the SMILES notation for 2-[[[2-[[(2S)-2-[[2-[[2-[3-[2-[2-[2-(2,5-dioxo-3-tritiopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]ethyl N-[[(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]carbamate?

The canonical SMILES for 2-[[[2-[[(2S)-2-[[2-[[2-[3-[2-[2-[2-(2,5-dioxo-3-tritiopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]ethyl N-[[(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]carbamate is [3H]C1CC(=O)N(CCOCCOCCOCCC(=O)NCC(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)NCOCCOC(=O)NCc2c3c(nc4cc(F)c(C)cc24)-c2cc4c(c(=O)n2C3)COC(=O)[C@]4(O)CC)C1=O.

What is the InChIKey of 2-[[[2-[[(2S)-2-[[2-[[2-[3-[2-[2-[2-(2,5-dioxo-3-tritiopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]ethyl N-[[(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]carbamate?

The InChIKey is DGBGEXYHDRQVJT-JLDCIRLPSA-N. The full InChI is InChI=1S/C54H64FN9O17/c1-3-54(75)38-23-42-49-36(29-64(42)51(72)37(38)30-81-52(54)73)35(34-21-32(2)39(55)24-40(34)62-49)25-59-53(74)80-20-19-79-31-60-45(67)27-58-50(71)41(22-33-7-5-4-6-8-33)61-46(68)28-57-44(66)26-56-43(65)11-13-76-15-17-78-18-16-77-14-12-63-47(69)9-10-48(63)70/h4-8,21,23-24,41,75H,3,9-20,22,25-31H2,1-2H3,(H,56,65)(H,57,66)(H,58,71)(H,59,74)(H,60,67)(H,61,68)/t41-,54-/m0/s1/i9T/t9?,41-,54-.

What are the key properties of 2-[[[2-[[(2S)-2-[[2-[[2-[3-[2-[2-[2-(2,5-dioxo-3-tritiopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]ethyl N-[[(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]carbamate?

2-[[[2-[[(2S)-2-[[2-[[2-[3-[2-[2-[2-(2,5-dioxo-3-tritiopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]ethyl N-[[(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]carbamate has a molecular weight of 1132.16 g/mol, XLogP of -0.49, 30 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[2-[[(2S)-2-[[2-[[2-[3-[2-[2-[2-(2,5-dioxo-3-tritiopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]ethyl N-[[(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]carbamate is sourced from PubChem (CID 177278572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).