(2R,5S)-5-amino-N-[4-[(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]butoxymethyl]-2-methyl-4-oxohexanamide

C33H39FN4O7 — CID 158672605

About (2R,5S)-5-amino-N-[4-[(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]butoxymethyl]-2-methyl-4-oxohexanamide

(2R,5S)-5-amino-N-[4-[(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]butoxymethyl]-2-methyl-4-oxohexanamide (PubChem CID 158672605) has the molecular formula C33H39FN4O7 and a molecular weight of 622.69 g/mol. Its IUPAC name is (2R,5S)-5-amino-N-[4-[(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]butoxymethyl]-2-methyl-4-oxohexanamide.

Molecular Properties

• Compound Name: (2R,5S)-5-amino-N-[4-[(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]butoxymethyl]-2-methyl-4-oxohexanamide
• PubChem CID: 158672605
• Molecular Formula: C33H39FN4O7
• Molecular Weight: 622.69 g/mol
• Exact Mass: 622.28
• IUPAC Name: (2R,5S)-5-amino-N-[4-[(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]butoxymethyl]-2-methyl-4-oxohexanamide
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)cc1c2CCCCOCNC(=O)[C@H](C)CC(=O)[C@H](C)N
• InChI: InChI=1S/C33H39FN4O7/c1-5-33(43)24-12-27-29-22(14-38(27)31(41)23(24)15-45-32(33)42)20(21-10-17(2)25(34)13-26(21)37-29)8-6-7-9-44-16-36-30(40)18(3)11-28(39)19(4)35/h10,12-13,18-19,43H,5-9,11,14-16,35H2,1-4H3,(H,36,40)/t18-,19+,33+/m1/s1
• InChIKey: BKPRGOXZGKRZPG-FRYUTEBBSA-N
• XLogP: 2.88
• TPSA: 162.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.69
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-amino-N-[4-[(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]butoxymethyl]-2-methyl-4-oxohexanamide?

The IUPAC name of (2R,5S)-5-amino-N-[4-[(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]butoxymethyl]-2-methyl-4-oxohexanamide (CID 158672605) is (2R,5S)-5-amino-N-[4-[(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]butoxymethyl]-2-methyl-4-oxohexanamide.

What is the SMILES notation for (2R,5S)-5-amino-N-[4-[(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]butoxymethyl]-2-methyl-4-oxohexanamide?

The canonical SMILES for (2R,5S)-5-amino-N-[4-[(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]butoxymethyl]-2-methyl-4-oxohexanamide is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)cc1c2CCCCOCNC(=O)[C@H](C)CC(=O)[C@H](C)N.

What is the InChIKey of (2R,5S)-5-amino-N-[4-[(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]butoxymethyl]-2-methyl-4-oxohexanamide?

The InChIKey is BKPRGOXZGKRZPG-FRYUTEBBSA-N. The full InChI is InChI=1S/C33H39FN4O7/c1-5-33(43)24-12-27-29-22(14-38(27)31(41)23(24)15-45-32(33)42)20(21-10-17(2)25(34)13-26(21)37-29)8-6-7-9-44-16-36-30(40)18(3)11-28(39)19(4)35/h10,12-13,18-19,43H,5-9,11,14-16,35H2,1-4H3,(H,36,40)/t18-,19+,33+/m1/s1.

What are the key properties of (2R,5S)-5-amino-N-[4-[(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]butoxymethyl]-2-methyl-4-oxohexanamide?

(2R,5S)-5-amino-N-[4-[(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]butoxymethyl]-2-methyl-4-oxohexanamide has a molecular weight of 622.69 g/mol, XLogP of 2.88, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-5-amino-N-[4-[(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]butoxymethyl]-2-methyl-4-oxohexanamide is sourced from PubChem (CID 158672605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).