(2R)-2-[[2-[[2-[(2,5-dioxopyrrol-1-yl)amino]acetyl]amino]acetyl]amino]-N-[2-[[3-[1-[[(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]triazol-4-yl]-5-fluoro-2-pyridinyl]amino]-2-oxoethyl]-3-phenylpropanamide

C48H42F2N12O10 — CID 172620048

About (2R)-2-[[2-[[2-[(2,5-dioxopyrrol-1-yl)amino]acetyl]amino]acetyl]amino]-N-[2-[[3-[1-[[(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]triazol-4-yl]-5-fluoro-2-pyridinyl]amino]-2-oxoethyl]-3-phenylpropanamide

(2R)-2-[[2-[[2-[(2,5-dioxopyrrol-1-yl)amino]acetyl]amino]acetyl]amino]-N-[2-[[3-[1-[[(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]triazol-4-yl]-5-fluoro-2-pyridinyl]amino]-2-oxoethyl]-3-phenylpropanamide (PubChem CID 172620048) has the molecular formula C48H42F2N12O10 and a molecular weight of 984.93 g/mol. Its IUPAC name is (2R)-2-[[2-[[2-[(2,5-dioxopyrrol-1-yl)amino]acetyl]amino]acetyl]amino]-N-[2-[[3-[1-[[(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]triazol-4-yl]-5-fluoro-2-pyridinyl]amino]-2-oxoethyl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[[2-[[2-[(2,5-dioxopyrrol-1-yl)amino]acetyl]amino]acetyl]amino]-N-[2-[[3-[1-[[(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]triazol-4-yl]-5-fluoro-2-pyridinyl]amino]-2-oxoethyl]-3-phenylpropanamide
• PubChem CID: 172620048
• Molecular Formula: C48H42F2N12O10
• Molecular Weight: 984.93 g/mol
• Exact Mass: 984.31
• IUPAC Name: (2R)-2-[[2-[[2-[(2,5-dioxopyrrol-1-yl)amino]acetyl]amino]acetyl]amino]-N-[2-[[3-[1-[[(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]triazol-4-yl]-5-fluoro-2-pyridinyl]amino]-2-oxoethyl]-3-phenylpropanamide
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)cc1c2Cn1cc(-c2cc(F)cnc2NC(=O)CNC(=O)[C@@H](Cc2ccccc2)NC(=O)CNC(=O)CNN2C(=O)C=CC2=O)nn1
• InChI: InChI=1S/C48H42F2N12O10/c1-3-48(71)32-14-37-43-30(21-61(37)46(69)31(32)23-72-47(48)70)29(27-11-24(2)33(50)15-34(27)56-43)20-60-22-36(58-59-60)28-13-26(49)16-52-44(28)57-40(65)18-53-45(68)35(12-25-7-5-4-6-8-25)55-39(64)17-51-38(63)19-54-62-41(66)9-10-42(62)67/h4-11,13-16,22,35,54,71H,3,12,17-21,23H2,1-2H3,(H,51,63)(H,53,68)(H,55,64)(H,52,57,65)/t35-,48+/m1/s1
• InChIKey: RBBNPWAAQDINKO-QGQMZZAKSA-N
• XLogP: 0.70
• TPSA: 290.83 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	984.93
LogP ≤ 5	0.70
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[[2-[(2,5-dioxopyrrol-1-yl)amino]acetyl]amino]acetyl]amino]-N-[2-[[3-[1-[[(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]triazol-4-yl]-5-fluoro-2-pyridinyl]amino]-2-oxoethyl]-3-phenylpropanamide?

The IUPAC name of (2R)-2-[[2-[[2-[(2,5-dioxopyrrol-1-yl)amino]acetyl]amino]acetyl]amino]-N-[2-[[3-[1-[[(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]triazol-4-yl]-5-fluoro-2-pyridinyl]amino]-2-oxoethyl]-3-phenylpropanamide (CID 172620048) is (2R)-2-[[2-[[2-[(2,5-dioxopyrrol-1-yl)amino]acetyl]amino]acetyl]amino]-N-[2-[[3-[1-[[(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]triazol-4-yl]-5-fluoro-2-pyridinyl]amino]-2-oxoethyl]-3-phenylpropanamide.

What is the SMILES notation for (2R)-2-[[2-[[2-[(2,5-dioxopyrrol-1-yl)amino]acetyl]amino]acetyl]amino]-N-[2-[[3-[1-[[(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]triazol-4-yl]-5-fluoro-2-pyridinyl]amino]-2-oxoethyl]-3-phenylpropanamide?

The canonical SMILES for (2R)-2-[[2-[[2-[(2,5-dioxopyrrol-1-yl)amino]acetyl]amino]acetyl]amino]-N-[2-[[3-[1-[[(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]triazol-4-yl]-5-fluoro-2-pyridinyl]amino]-2-oxoethyl]-3-phenylpropanamide is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)cc1c2Cn1cc(-c2cc(F)cnc2NC(=O)CNC(=O)[C@@H](Cc2ccccc2)NC(=O)CNC(=O)CNN2C(=O)C=CC2=O)nn1.

What is the InChIKey of (2R)-2-[[2-[[2-[(2,5-dioxopyrrol-1-yl)amino]acetyl]amino]acetyl]amino]-N-[2-[[3-[1-[[(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]triazol-4-yl]-5-fluoro-2-pyridinyl]amino]-2-oxoethyl]-3-phenylpropanamide?

The InChIKey is RBBNPWAAQDINKO-QGQMZZAKSA-N. The full InChI is InChI=1S/C48H42F2N12O10/c1-3-48(71)32-14-37-43-30(21-61(37)46(69)31(32)23-72-47(48)70)29(27-11-24(2)33(50)15-34(27)56-43)20-60-22-36(58-59-60)28-13-26(49)16-52-44(28)57-40(65)18-53-45(68)35(12-25-7-5-4-6-8-25)55-39(64)17-51-38(63)19-54-62-41(66)9-10-42(62)67/h4-11,13-16,22,35,54,71H,3,12,17-21,23H2,1-2H3,(H,51,63)(H,53,68)(H,55,64)(H,52,57,65)/t35-,48+/m1/s1.

What are the key properties of (2R)-2-[[2-[[2-[(2,5-dioxopyrrol-1-yl)amino]acetyl]amino]acetyl]amino]-N-[2-[[3-[1-[[(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]triazol-4-yl]-5-fluoro-2-pyridinyl]amino]-2-oxoethyl]-3-phenylpropanamide?

(2R)-2-[[2-[[2-[(2,5-dioxopyrrol-1-yl)amino]acetyl]amino]acetyl]amino]-N-[2-[[3-[1-[[(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]triazol-4-yl]-5-fluoro-2-pyridinyl]amino]-2-oxoethyl]-3-phenylpropanamide has a molecular weight of 984.93 g/mol, XLogP of 0.70, 16 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-[[2-[(2,5-dioxopyrrol-1-yl)amino]acetyl]amino]acetyl]amino]-N-[2-[[3-[1-[[(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]triazol-4-yl]-5-fluoro-2-pyridinyl]amino]-2-oxoethyl]-3-phenylpropanamide is sourced from PubChem (CID 172620048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).