(1S,4R)-12-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-4-benzyl-7-methyl-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione

C29H39N9O3 — CID 166620347

About (1S,4R)-12-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-4-benzyl-7-methyl-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione

(1S,4R)-12-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-4-benzyl-7-methyl-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione (PubChem CID 166620347) has the molecular formula C29H39N9O3 and a molecular weight of 561.69 g/mol. Its IUPAC name is (1S,4R)-12-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-4-benzyl-7-methyl-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione.

Molecular Properties

• Compound Name: (1S,4R)-12-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-4-benzyl-7-methyl-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione
• PubChem CID: 166620347
• Molecular Formula: C29H39N9O3
• Molecular Weight: 561.69 g/mol
• Exact Mass: 561.32
• IUPAC Name: (1S,4R)-12-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-4-benzyl-7-methyl-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione
• SMILES: Cc1nc2n(n1)CCN(C(=O)[C@@H](N)Cc1cnc[nH]1)CCCC(=O)N1CCCC[C@H]1C(=O)N[C@@H]2Cc1ccccc1
• InChI: InChI=1S/C29H39N9O3/c1-20-33-27-24(16-21-8-3-2-4-9-21)34-28(40)25-10-5-6-13-37(25)26(39)11-7-12-36(14-15-38(27)35-20)29(41)23(30)17-22-18-31-19-32-22/h2-4,8-9,18-19,23-25H,5-7,10-17,30H2,1H3,(H,31,32)(H,34,40)/t23-,24+,25-/m0/s1
• InChIKey: SNLBMRKEJZAAKP-GVAUOCQISA-N
• XLogP: 1.28
• TPSA: 155.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.69
LogP ≤ 5	1.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-12-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-4-benzyl-7-methyl-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione?

The IUPAC name of (1S,4R)-12-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-4-benzyl-7-methyl-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione (CID 166620347) is (1S,4R)-12-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-4-benzyl-7-methyl-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione.

What is the SMILES notation for (1S,4R)-12-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-4-benzyl-7-methyl-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione?

The canonical SMILES for (1S,4R)-12-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-4-benzyl-7-methyl-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione is Cc1nc2n(n1)CCN(C(=O)[C@@H](N)Cc1cnc[nH]1)CCCC(=O)N1CCCC[C@H]1C(=O)N[C@@H]2Cc1ccccc1.

What is the InChIKey of (1S,4R)-12-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-4-benzyl-7-methyl-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione?

The InChIKey is SNLBMRKEJZAAKP-GVAUOCQISA-N. The full InChI is InChI=1S/C29H39N9O3/c1-20-33-27-24(16-21-8-3-2-4-9-21)34-28(40)25-10-5-6-13-37(25)26(39)11-7-12-36(14-15-38(27)35-20)29(41)23(30)17-22-18-31-19-32-22/h2-4,8-9,18-19,23-25H,5-7,10-17,30H2,1H3,(H,31,32)(H,34,40)/t23-,24+,25-/m0/s1.

What are the key properties of (1S,4R)-12-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-4-benzyl-7-methyl-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione?

(1S,4R)-12-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-4-benzyl-7-methyl-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione has a molecular weight of 561.69 g/mol, XLogP of 1.28, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R)-12-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-4-benzyl-7-methyl-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione is sourced from PubChem (CID 166620347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).