(4S)-5-amino-4-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-5-oxopentanoic acid

C29H29FN4O7 — CID 126512361

About (4S)-5-amino-4-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-5-oxopentanoic acid

(4S)-5-amino-4-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-5-oxopentanoic acid (PubChem CID 126512361) has the molecular formula C29H29FN4O7 and a molecular weight of 564.57 g/mol. Its IUPAC name is (4S)-5-amino-4-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-amino-4-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-5-oxopentanoic acid
• PubChem CID: 126512361
• Molecular Formula: C29H29FN4O7
• Molecular Weight: 564.57 g/mol
• Exact Mass: 564.20
• IUPAC Name: (4S)-5-amino-4-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-5-oxopentanoic acid
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](N[C@@H](CCC(=O)O)C(N)=O)CC3
• InChI: InChI=1S/C29H29FN4O7/c1-3-29(40)16-8-21-25-14(10-34(21)27(38)15(16)11-41-28(29)39)24-18(32-19(26(31)37)6-7-22(35)36)5-4-13-12(2)17(30)9-20(33-25)23(13)24/h8-9,18-19,32,40H,3-7,10-11H2,1-2H3,(H2,31,37)(H,35,36)/t18-,19-,29-/m0/s1
• InChIKey: OFEOLIQEUAIEGG-GWZHAIQQSA-N
• XLogP: 1.82
• TPSA: 173.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.57
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (4S)-5-amino-4-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-amino-4-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-5-oxopentanoic acid (CID 126512361) is (4S)-5-amino-4-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-amino-4-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-amino-4-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-5-oxopentanoic acid is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](N[C@@H](CCC(=O)O)C(N)=O)CC3.

What is the InChIKey of (4S)-5-amino-4-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-5-oxopentanoic acid?

The InChIKey is OFEOLIQEUAIEGG-GWZHAIQQSA-N. The full InChI is InChI=1S/C29H29FN4O7/c1-3-29(40)16-8-21-25-14(10-34(21)27(38)15(16)11-41-28(29)39)24-18(32-19(26(31)37)6-7-22(35)36)5-4-13-12(2)17(30)9-20(33-25)23(13)24/h8-9,18-19,32,40H,3-7,10-11H2,1-2H3,(H2,31,37)(H,35,36)/t18-,19-,29-/m0/s1.

What are the key properties of (4S)-5-amino-4-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-5-oxopentanoic acid?

(4S)-5-amino-4-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-5-oxopentanoic acid has a molecular weight of 564.57 g/mol, XLogP of 1.82, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-amino-4-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 126512361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).