(10S,13S)-13-benzyl-10-[(2S)-butan-2-yl]-4-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-16-methyl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione

C34H45N7O4 — CID 166614249

About (10S,13S)-13-benzyl-10-[(2S)-butan-2-yl]-4-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-16-methyl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione

(10S,13S)-13-benzyl-10-[(2S)-butan-2-yl]-4-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-16-methyl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione (PubChem CID 166614249) has the molecular formula C34H45N7O4 and a molecular weight of 615.78 g/mol. Its IUPAC name is (10S,13S)-13-benzyl-10-[(2S)-butan-2-yl]-4-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-16-methyl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione.

Molecular Properties

• Compound Name: (10S,13S)-13-benzyl-10-[(2S)-butan-2-yl]-4-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-16-methyl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
• PubChem CID: 166614249
• Molecular Formula: C34H45N7O4
• Molecular Weight: 615.78 g/mol
• Exact Mass: 615.35
• IUPAC Name: (10S,13S)-13-benzyl-10-[(2S)-butan-2-yl]-4-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-16-methyl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
• SMILES: CC[C@H](C)[C@@H]1NC(=O)CCCN(C(=O)CN2CCOc3ccccc3C2)CCn2nc(C)nc2[C@H](Cc2ccccc2)NC1=O
• InChI: InChI=1S/C34H45N7O4/c1-4-24(2)32-34(44)36-28(21-26-11-6-5-7-12-26)33-35-25(3)38-41(33)18-17-40(16-10-15-30(42)37-32)31(43)23-39-19-20-45-29-14-9-8-13-27(29)22-39/h5-9,11-14,24,28,32H,4,10,15-23H2,1-3H3,(H,36,44)(H,37,42)/t24-,28-,32-/m0/s1
• InChIKey: RMOHGPKOKTXCCO-FYMVNZAOSA-N
• XLogP: 3.03
• TPSA: 121.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.78
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (10S,13S)-13-benzyl-10-[(2S)-butan-2-yl]-4-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-16-methyl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione?

The IUPAC name of (10S,13S)-13-benzyl-10-[(2S)-butan-2-yl]-4-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-16-methyl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione (CID 166614249) is (10S,13S)-13-benzyl-10-[(2S)-butan-2-yl]-4-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-16-methyl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione.

What is the SMILES notation for (10S,13S)-13-benzyl-10-[(2S)-butan-2-yl]-4-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-16-methyl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione?

The canonical SMILES for (10S,13S)-13-benzyl-10-[(2S)-butan-2-yl]-4-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-16-methyl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione is CC[C@H](C)[C@@H]1NC(=O)CCCN(C(=O)CN2CCOc3ccccc3C2)CCn2nc(C)nc2[C@H](Cc2ccccc2)NC1=O.

What is the InChIKey of (10S,13S)-13-benzyl-10-[(2S)-butan-2-yl]-4-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-16-methyl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione?

The InChIKey is RMOHGPKOKTXCCO-FYMVNZAOSA-N. The full InChI is InChI=1S/C34H45N7O4/c1-4-24(2)32-34(44)36-28(21-26-11-6-5-7-12-26)33-35-25(3)38-41(33)18-17-40(16-10-15-30(42)37-32)31(43)23-39-19-20-45-29-14-9-8-13-27(29)22-39/h5-9,11-14,24,28,32H,4,10,15-23H2,1-3H3,(H,36,44)(H,37,42)/t24-,28-,32-/m0/s1.

What are the key properties of (10S,13S)-13-benzyl-10-[(2S)-butan-2-yl]-4-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-16-methyl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione?

(10S,13S)-13-benzyl-10-[(2S)-butan-2-yl]-4-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-16-methyl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione has a molecular weight of 615.78 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (10S,13S)-13-benzyl-10-[(2S)-butan-2-yl]-4-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-16-methyl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione is sourced from PubChem (CID 166614249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).