(3S)-5-[(6-carboxy-2-methoxynaphthalen-1-yl)methyl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepine-9-carboxylic acid;2,2,2-trifluoroacetic acid

C29H28F3N3O10 — CID 73054854

About (3S)-5-[(6-carboxy-2-methoxynaphthalen-1-yl)methyl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepine-9-carboxylic acid;2,2,2-trifluoroacetic acid

(3S)-5-[(6-carboxy-2-methoxynaphthalen-1-yl)methyl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepine-9-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 73054854) has the molecular formula C29H28F3N3O10 and a molecular weight of 635.55 g/mol. Its IUPAC name is (3S)-5-[(6-carboxy-2-methoxynaphthalen-1-yl)methyl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepine-9-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (3S)-5-[(6-carboxy-2-methoxynaphthalen-1-yl)methyl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepine-9-carboxylic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 73054854
• Molecular Formula: C29H28F3N3O10
• Molecular Weight: 635.55 g/mol
• Exact Mass: 635.17
• IUPAC Name: (3S)-5-[(6-carboxy-2-methoxynaphthalen-1-yl)methyl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepine-9-carboxylic acid;2,2,2-trifluoroacetic acid
• SMILES: CN[C@@H](C)C(=O)N[C@H]1COc2c(C(=O)O)cccc2N(Cc2c(OC)ccc3cc(C(=O)O)ccc23)C1=O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H27N3O8.C2HF3O2/c1-14(28-2)24(31)29-20-13-38-23-18(27(35)36)5-4-6-21(23)30(25(20)32)12-19-17-9-7-16(26(33)34)11-15(17)8-10-22(19)37-3;3-2(4,5)1(6)7/h4-11,14,20,28H,12-13H2,1-3H3,(H,29,31)(H,33,34)(H,35,36);(H,6,7)/t14-,20-;/m0./s1
• InChIKey: IXRBQTFZRUOBFE-NRGKXMCZSA-N
• XLogP: 2.90
• TPSA: 191.80 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.55
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S)-5-[(6-carboxy-2-methoxynaphthalen-1-yl)methyl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepine-9-carboxylic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of (3S)-5-[(6-carboxy-2-methoxynaphthalen-1-yl)methyl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepine-9-carboxylic acid;2,2,2-trifluoroacetic acid (CID 73054854) is (3S)-5-[(6-carboxy-2-methoxynaphthalen-1-yl)methyl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepine-9-carboxylic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (3S)-5-[(6-carboxy-2-methoxynaphthalen-1-yl)methyl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepine-9-carboxylic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for (3S)-5-[(6-carboxy-2-methoxynaphthalen-1-yl)methyl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepine-9-carboxylic acid;2,2,2-trifluoroacetic acid is CN[C@@H](C)C(=O)N[C@H]1COc2c(C(=O)O)cccc2N(Cc2c(OC)ccc3cc(C(=O)O)ccc23)C1=O.O=C(O)C(F)(F)F.

What is the InChIKey of (3S)-5-[(6-carboxy-2-methoxynaphthalen-1-yl)methyl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepine-9-carboxylic acid;2,2,2-trifluoroacetic acid?

The InChIKey is IXRBQTFZRUOBFE-NRGKXMCZSA-N. The full InChI is InChI=1S/C27H27N3O8.C2HF3O2/c1-14(28-2)24(31)29-20-13-38-23-18(27(35)36)5-4-6-21(23)30(25(20)32)12-19-17-9-7-16(26(33)34)11-15(17)8-10-22(19)37-3;3-2(4,5)1(6)7/h4-11,14,20,28H,12-13H2,1-3H3,(H,29,31)(H,33,34)(H,35,36);(H,6,7)/t14-,20-;/m0./s1.

What are the key properties of (3S)-5-[(6-carboxy-2-methoxynaphthalen-1-yl)methyl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepine-9-carboxylic acid;2,2,2-trifluoroacetic acid?

(3S)-5-[(6-carboxy-2-methoxynaphthalen-1-yl)methyl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepine-9-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 635.55 g/mol, XLogP of 2.90, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-5-[(6-carboxy-2-methoxynaphthalen-1-yl)methyl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepine-9-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 73054854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).