(4S)-5-[[(2S)-1-amino-4-carboxybutan-2-yl]amino]-4-[[(2S)-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbonyl]amino]-5-oxopentanoic acid

C28H37FN6O8 — CID 162646512

About (4S)-5-[[(2S)-1-amino-4-carboxybutan-2-yl]amino]-4-[[(2S)-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbonyl]amino]-5-oxopentanoic acid

(4S)-5-[[(2S)-1-amino-4-carboxybutan-2-yl]amino]-4-[[(2S)-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbonyl]amino]-5-oxopentanoic acid (PubChem CID 162646512) has the molecular formula C28H37FN6O8 and a molecular weight of 604.64 g/mol. Its IUPAC name is (4S)-5-[[(2S)-1-amino-4-carboxybutan-2-yl]amino]-4-[[(2S)-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbonyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[[(2S)-1-amino-4-carboxybutan-2-yl]amino]-4-[[(2S)-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbonyl]amino]-5-oxopentanoic acid
• PubChem CID: 162646512
• Molecular Formula: C28H37FN6O8
• Molecular Weight: 604.64 g/mol
• Exact Mass: 604.27
• IUPAC Name: (4S)-5-[[(2S)-1-amino-4-carboxybutan-2-yl]amino]-4-[[(2S)-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbonyl]amino]-5-oxopentanoic acid
• SMILES: C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](CN)CCC(=O)O)cn1c23
• InChI: InChI=1S/C28H37FN6O8/c1-15-14-43-26-23-17(11-19(29)24(26)34-9-7-33(2)8-10-34)25(40)18(13-35(15)23)27(41)32-20(4-6-22(38)39)28(42)31-16(12-30)3-5-21(36)37/h11,13,15-16,20H,3-10,12,14,30H2,1-2H3,(H,31,42)(H,32,41)(H,36,37)(H,38,39)/t15-,16-,20-/m0/s1
• InChIKey: PIDIKWUAAVETMK-FTRWYGJKSA-N
• XLogP: 0.12
• TPSA: 196.53 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.64
LogP ≤ 5	0.12
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[(2S)-1-amino-4-carboxybutan-2-yl]amino]-4-[[(2S)-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbonyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-[[(2S)-1-amino-4-carboxybutan-2-yl]amino]-4-[[(2S)-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbonyl]amino]-5-oxopentanoic acid (CID 162646512) is (4S)-5-[[(2S)-1-amino-4-carboxybutan-2-yl]amino]-4-[[(2S)-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbonyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-[[(2S)-1-amino-4-carboxybutan-2-yl]amino]-4-[[(2S)-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbonyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-[[(2S)-1-amino-4-carboxybutan-2-yl]amino]-4-[[(2S)-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbonyl]amino]-5-oxopentanoic acid is C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](CN)CCC(=O)O)cn1c23.

What is the InChIKey of (4S)-5-[[(2S)-1-amino-4-carboxybutan-2-yl]amino]-4-[[(2S)-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbonyl]amino]-5-oxopentanoic acid?

The InChIKey is PIDIKWUAAVETMK-FTRWYGJKSA-N. The full InChI is InChI=1S/C28H37FN6O8/c1-15-14-43-26-23-17(11-19(29)24(26)34-9-7-33(2)8-10-34)25(40)18(13-35(15)23)27(41)32-20(4-6-22(38)39)28(42)31-16(12-30)3-5-21(36)37/h11,13,15-16,20H,3-10,12,14,30H2,1-2H3,(H,31,42)(H,32,41)(H,36,37)(H,38,39)/t15-,16-,20-/m0/s1.

What are the key properties of (4S)-5-[[(2S)-1-amino-4-carboxybutan-2-yl]amino]-4-[[(2S)-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbonyl]amino]-5-oxopentanoic acid?

(4S)-5-[[(2S)-1-amino-4-carboxybutan-2-yl]amino]-4-[[(2S)-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbonyl]amino]-5-oxopentanoic acid has a molecular weight of 604.64 g/mol, XLogP of 0.12, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[[(2S)-1-amino-4-carboxybutan-2-yl]amino]-4-[[(2S)-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbonyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 162646512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).