(2S,5S,11S)-8-benzyl-4-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-phenylpropanoyl]-6,9-dioxo-1,4,7,10,14,15-hexazatricyclo[11.2.1.12,5]heptadeca-13(16),14-diene-11-carboxylic acid

C32H38N8O6 — CID 71569686

About (2S,5S,11S)-8-benzyl-4-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-phenylpropanoyl]-6,9-dioxo-1,4,7,10,14,15-hexazatricyclo[11.2.1.12,5]heptadeca-13(16),14-diene-11-carboxylic acid

(2S,5S,11S)-8-benzyl-4-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-phenylpropanoyl]-6,9-dioxo-1,4,7,10,14,15-hexazatricyclo[11.2.1.12,5]heptadeca-13(16),14-diene-11-carboxylic acid (PubChem CID 71569686) has the molecular formula C32H38N8O6 and a molecular weight of 630.71 g/mol. Its IUPAC name is (2S,5S,11S)-8-benzyl-4-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-phenylpropanoyl]-6,9-dioxo-1,4,7,10,14,15-hexazatricyclo[11.2.1.12,5]heptadeca-13(16),14-diene-11-carboxylic acid.

Molecular Properties

• Compound Name: (2S,5S,11S)-8-benzyl-4-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-phenylpropanoyl]-6,9-dioxo-1,4,7,10,14,15-hexazatricyclo[11.2.1.12,5]heptadeca-13(16),14-diene-11-carboxylic acid
• PubChem CID: 71569686
• Molecular Formula: C32H38N8O6
• Molecular Weight: 630.71 g/mol
• Exact Mass: 630.29
• IUPAC Name: (2S,5S,11S)-8-benzyl-4-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-phenylpropanoyl]-6,9-dioxo-1,4,7,10,14,15-hexazatricyclo[11.2.1.12,5]heptadeca-13(16),14-diene-11-carboxylic acid
• SMILES: CN[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1C[C@@H]2C[C@H]1C(=O)NC(Cc1ccccc1)C(=O)N[C@H](C(=O)O)Cc1cn2nn1
• InChI: InChI=1S/C32H38N8O6/c1-19(33-2)28(41)35-25(14-21-11-7-4-8-12-21)31(44)39-18-23-16-27(39)30(43)34-24(13-20-9-5-3-6-10-20)29(42)36-26(32(45)46)15-22-17-40(23)38-37-22/h3-12,17,19,23-27,33H,13-16,18H2,1-2H3,(H,34,43)(H,35,41)(H,36,42)(H,45,46)/t19-,23-,24?,25-,26-,27-/m0/s1
• InChIKey: BINWWRSCYJXJRW-RAULIKDCSA-N
• XLogP: -0.39
• TPSA: 187.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.71
LogP ≤ 5	-0.39
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S,5S,11S)-8-benzyl-4-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-phenylpropanoyl]-6,9-dioxo-1,4,7,10,14,15-hexazatricyclo[11.2.1.12,5]heptadeca-13(16),14-diene-11-carboxylic acid?

The IUPAC name of (2S,5S,11S)-8-benzyl-4-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-phenylpropanoyl]-6,9-dioxo-1,4,7,10,14,15-hexazatricyclo[11.2.1.12,5]heptadeca-13(16),14-diene-11-carboxylic acid (CID 71569686) is (2S,5S,11S)-8-benzyl-4-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-phenylpropanoyl]-6,9-dioxo-1,4,7,10,14,15-hexazatricyclo[11.2.1.12,5]heptadeca-13(16),14-diene-11-carboxylic acid.

What is the SMILES notation for (2S,5S,11S)-8-benzyl-4-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-phenylpropanoyl]-6,9-dioxo-1,4,7,10,14,15-hexazatricyclo[11.2.1.12,5]heptadeca-13(16),14-diene-11-carboxylic acid?

The canonical SMILES for (2S,5S,11S)-8-benzyl-4-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-phenylpropanoyl]-6,9-dioxo-1,4,7,10,14,15-hexazatricyclo[11.2.1.12,5]heptadeca-13(16),14-diene-11-carboxylic acid is CN[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1C[C@@H]2C[C@H]1C(=O)NC(Cc1ccccc1)C(=O)N[C@H](C(=O)O)Cc1cn2nn1.

What is the InChIKey of (2S,5S,11S)-8-benzyl-4-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-phenylpropanoyl]-6,9-dioxo-1,4,7,10,14,15-hexazatricyclo[11.2.1.12,5]heptadeca-13(16),14-diene-11-carboxylic acid?

The InChIKey is BINWWRSCYJXJRW-RAULIKDCSA-N. The full InChI is InChI=1S/C32H38N8O6/c1-19(33-2)28(41)35-25(14-21-11-7-4-8-12-21)31(44)39-18-23-16-27(39)30(43)34-24(13-20-9-5-3-6-10-20)29(42)36-26(32(45)46)15-22-17-40(23)38-37-22/h3-12,17,19,23-27,33H,13-16,18H2,1-2H3,(H,34,43)(H,35,41)(H,36,42)(H,45,46)/t19-,23-,24?,25-,26-,27-/m0/s1.

What are the key properties of (2S,5S,11S)-8-benzyl-4-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-phenylpropanoyl]-6,9-dioxo-1,4,7,10,14,15-hexazatricyclo[11.2.1.12,5]heptadeca-13(16),14-diene-11-carboxylic acid?

(2S,5S,11S)-8-benzyl-4-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-phenylpropanoyl]-6,9-dioxo-1,4,7,10,14,15-hexazatricyclo[11.2.1.12,5]heptadeca-13(16),14-diene-11-carboxylic acid has a molecular weight of 630.71 g/mol, XLogP of -0.39, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S,11S)-8-benzyl-4-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-phenylpropanoyl]-6,9-dioxo-1,4,7,10,14,15-hexazatricyclo[11.2.1.12,5]heptadeca-13(16),14-diene-11-carboxylic acid is sourced from PubChem (CID 71569686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).