(2S)-5-amino-2-[(2-aminoacetyl)-[(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

C31H32FN5O8 — CID 126512383

About (2S)-5-amino-2-[(2-aminoacetyl)-[(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

(2S)-5-amino-2-[(2-aminoacetyl)-[(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 126512383) has the molecular formula C31H32FN5O8 and a molecular weight of 621.62 g/mol. Its IUPAC name is (2S)-5-amino-2-[(2-aminoacetyl)-[(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: (2S)-5-amino-2-[(2-aminoacetyl)-[(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: 126512383
• Molecular Formula: C31H32FN5O8
• Molecular Weight: 621.62 g/mol
• Exact Mass: 621.22
• IUPAC Name: (2S)-5-amino-2-[(2-aminoacetyl)-[(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(=O)CN)[C@@H](CCC(N)=O)C(=O)O)CC3
• InChI: InChI=1S/C31H32FN5O8/c1-3-31(44)17-8-22-27-15(11-36(22)28(40)16(17)12-45-30(31)43)26-20(5-4-14-13(2)18(32)9-19(35-27)25(14)26)37(24(39)10-33)21(29(41)42)6-7-23(34)38/h8-9,20-21,44H,3-7,10-12,33H2,1-2H3,(H2,34,38)(H,41,42)/t20-,21-,31-/m0/s1
• InChIKey: LOYOPGYHNDVFBV-IHPVIADISA-N
• XLogP: 1.02
• TPSA: 208.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.62
LogP ≤ 5	1.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-[(2-aminoacetyl)-[(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 (2S)-5-amino-2-[(2-aminoacetyl)-[(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 126512383) is (2S)-5-amino-2-[(2-aminoacetyl)-[(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 (2S)-5-amino-2-[(2-aminoacetyl)-[(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 (2S)-5-amino-2-[(2-aminoacetyl)-[(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(=O)CN)[C@@H](CCC(N)=O)C(=O)O)CC3.

What is the InChIKey of (2S)-5-amino-2-[(2-aminoacetyl)-[(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 LOYOPGYHNDVFBV-IHPVIADISA-N. The full InChI is InChI=1S/C31H32FN5O8/c1-3-31(44)17-8-22-27-15(11-36(22)28(40)16(17)12-45-30(31)43)26-20(5-4-14-13(2)18(32)9-19(35-27)25(14)26)37(24(39)10-33)21(29(41)42)6-7-23(34)38/h8-9,20-21,44H,3-7,10-12,33H2,1-2H3,(H2,34,38)(H,41,42)/t20-,21-,31-/m0/s1.

What are the key properties of (2S)-5-amino-2-[(2-aminoacetyl)-[(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?

(2S)-5-amino-2-[(2-aminoacetyl)-[(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 621.62 g/mol, XLogP of 1.02, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-amino-2-[(2-aminoacetyl)-[(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 126512383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).