[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] (2S)-2-[(1-hydroxy-2,2,5,5-tetramethylpyrrole-3-carbonyl)amino]-3-phenylpropanoate

C38H38N4O7 — CID 44581964

About [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] (2S)-2-[(1-hydroxy-2,2,5,5-tetramethylpyrrole-3-carbonyl)amino]-3-phenylpropanoate

[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] (2S)-2-[(1-hydroxy-2,2,5,5-tetramethylpyrrole-3-carbonyl)amino]-3-phenylpropanoate (PubChem CID 44581964) has the molecular formula C38H38N4O7 and a molecular weight of 662.74 g/mol. Its IUPAC name is [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] (2S)-2-[(1-hydroxy-2,2,5,5-tetramethylpyrrole-3-carbonyl)amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] (2S)-2-[(1-hydroxy-2,2,5,5-tetramethylpyrrole-3-carbonyl)amino]-3-phenylpropanoate
• PubChem CID: 44581964
• Molecular Formula: C38H38N4O7
• Molecular Weight: 662.74 g/mol
• Exact Mass: 662.27
• IUPAC Name: [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] (2S)-2-[(1-hydroxy-2,2,5,5-tetramethylpyrrole-3-carbonyl)amino]-3-phenylpropanoate
• SMILES: CC[C@@]1(OC(=O)[C@H](Cc2ccccc2)NC(=O)C2=CC(C)(C)N(O)C2(C)C)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
• InChI: InChI=1S/C38H38N4O7/c1-6-38(49-34(45)29(16-22-12-8-7-9-13-22)40-32(43)27-19-36(2,3)42(47)37(27,4)5)26-18-30-31-24(17-23-14-10-11-15-28(23)39-31)20-41(30)33(44)25(26)21-48-35(38)46/h7-15,17-19,29,47H,6,16,20-21H2,1-5H3,(H,40,43)/t29-,38-/m0/s1
• InChIKey: AHCJWFOGVXAXFX-HTOJEEBVSA-N
• XLogP: 4.55
• TPSA: 140.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	662.74
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] (2S)-2-[(1-hydroxy-2,2,5,5-tetramethylpyrrole-3-carbonyl)amino]-3-phenylpropanoate?

The IUPAC name of [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] (2S)-2-[(1-hydroxy-2,2,5,5-tetramethylpyrrole-3-carbonyl)amino]-3-phenylpropanoate (CID 44581964) is [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] (2S)-2-[(1-hydroxy-2,2,5,5-tetramethylpyrrole-3-carbonyl)amino]-3-phenylpropanoate.

What is the SMILES notation for [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] (2S)-2-[(1-hydroxy-2,2,5,5-tetramethylpyrrole-3-carbonyl)amino]-3-phenylpropanoate?

The canonical SMILES for [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] (2S)-2-[(1-hydroxy-2,2,5,5-tetramethylpyrrole-3-carbonyl)amino]-3-phenylpropanoate is CC[C@@]1(OC(=O)[C@H](Cc2ccccc2)NC(=O)C2=CC(C)(C)N(O)C2(C)C)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1.

What is the InChIKey of [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] (2S)-2-[(1-hydroxy-2,2,5,5-tetramethylpyrrole-3-carbonyl)amino]-3-phenylpropanoate?

The InChIKey is AHCJWFOGVXAXFX-HTOJEEBVSA-N. The full InChI is InChI=1S/C38H38N4O7/c1-6-38(49-34(45)29(16-22-12-8-7-9-13-22)40-32(43)27-19-36(2,3)42(47)37(27,4)5)26-18-30-31-24(17-23-14-10-11-15-28(23)39-31)20-41(30)33(44)25(26)21-48-35(38)46/h7-15,17-19,29,47H,6,16,20-21H2,1-5H3,(H,40,43)/t29-,38-/m0/s1.

What are the key properties of [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] (2S)-2-[(1-hydroxy-2,2,5,5-tetramethylpyrrole-3-carbonyl)amino]-3-phenylpropanoate?

[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] (2S)-2-[(1-hydroxy-2,2,5,5-tetramethylpyrrole-3-carbonyl)amino]-3-phenylpropanoate has a molecular weight of 662.74 g/mol, XLogP of 4.55, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] (2S)-2-[(1-hydroxy-2,2,5,5-tetramethylpyrrole-3-carbonyl)amino]-3-phenylpropanoate is sourced from PubChem (CID 44581964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).