(2S)-2-[[2,2-dimethyl-3-(2-methylbut-3-yn-2-yloxy)propanoyl]amino]-N-[(2S)-1-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide

C38H44FN5O8 — CID 171520855

About (2S)-2-[[2,2-dimethyl-3-(2-methylbut-3-yn-2-yloxy)propanoyl]amino]-N-[(2S)-1-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide

(2S)-2-[[2,2-dimethyl-3-(2-methylbut-3-yn-2-yloxy)propanoyl]amino]-N-[(2S)-1-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide (PubChem CID 171520855) has the molecular formula C38H44FN5O8 and a molecular weight of 717.80 g/mol. Its IUPAC name is (2S)-2-[[2,2-dimethyl-3-(2-methylbut-3-yn-2-yloxy)propanoyl]amino]-N-[(2S)-1-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2,2-dimethyl-3-(2-methylbut-3-yn-2-yloxy)propanoyl]amino]-N-[(2S)-1-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide
• PubChem CID: 171520855
• Molecular Formula: C38H44FN5O8
• Molecular Weight: 717.80 g/mol
• Exact Mass: 717.32
• IUPAC Name: (2S)-2-[[2,2-dimethyl-3-(2-methylbut-3-yn-2-yloxy)propanoyl]amino]-N-[(2S)-1-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide
• SMILES: C#CC(C)(C)OCC(C)(C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Nc1cc2cc3c(nc2cc1F)-c1cc2c(c(=O)n1C3)COC(=O)[C@]2(O)CC)C(C)C
• InChI: InChI=1S/C38H44FN5O8/c1-10-37(8,9)52-18-36(6,7)34(48)43-29(19(3)4)32(46)40-20(5)31(45)42-27-13-21-12-22-16-44-28(30(22)41-26(21)15-25(27)39)14-24-23(33(44)47)17-51-35(49)38(24,50)11-2/h1,12-15,19-20,29,50H,11,16-18H2,2-9H3,(H,40,46)(H,42,45)(H,43,48)/t20-,29-,38-/m0/s1
• InChIKey: PQXQAVAEWUVHLE-FEBPEEQRSA-N
• XLogP: 3.26
• TPSA: 177.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	717.80
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2,2-dimethyl-3-(2-methylbut-3-yn-2-yloxy)propanoyl]amino]-N-[(2S)-1-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide?

The IUPAC name of (2S)-2-[[2,2-dimethyl-3-(2-methylbut-3-yn-2-yloxy)propanoyl]amino]-N-[(2S)-1-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide (CID 171520855) is (2S)-2-[[2,2-dimethyl-3-(2-methylbut-3-yn-2-yloxy)propanoyl]amino]-N-[(2S)-1-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide.

What is the SMILES notation for (2S)-2-[[2,2-dimethyl-3-(2-methylbut-3-yn-2-yloxy)propanoyl]amino]-N-[(2S)-1-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide?

The canonical SMILES for (2S)-2-[[2,2-dimethyl-3-(2-methylbut-3-yn-2-yloxy)propanoyl]amino]-N-[(2S)-1-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide is C#CC(C)(C)OCC(C)(C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Nc1cc2cc3c(nc2cc1F)-c1cc2c(c(=O)n1C3)COC(=O)[C@]2(O)CC)C(C)C.

What is the InChIKey of (2S)-2-[[2,2-dimethyl-3-(2-methylbut-3-yn-2-yloxy)propanoyl]amino]-N-[(2S)-1-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide?

The InChIKey is PQXQAVAEWUVHLE-FEBPEEQRSA-N. The full InChI is InChI=1S/C38H44FN5O8/c1-10-37(8,9)52-18-36(6,7)34(48)43-29(19(3)4)32(46)40-20(5)31(45)42-27-13-21-12-22-16-44-28(30(22)41-26(21)15-25(27)39)14-24-23(33(44)47)17-51-35(49)38(24,50)11-2/h1,12-15,19-20,29,50H,11,16-18H2,2-9H3,(H,40,46)(H,42,45)(H,43,48)/t20-,29-,38-/m0/s1.

What are the key properties of (2S)-2-[[2,2-dimethyl-3-(2-methylbut-3-yn-2-yloxy)propanoyl]amino]-N-[(2S)-1-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide?

(2S)-2-[[2,2-dimethyl-3-(2-methylbut-3-yn-2-yloxy)propanoyl]amino]-N-[(2S)-1-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide has a molecular weight of 717.80 g/mol, XLogP of 3.26, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2,2-dimethyl-3-(2-methylbut-3-yn-2-yloxy)propanoyl]amino]-N-[(2S)-1-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide is sourced from PubChem (CID 171520855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).