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

C32H40N6O4 — CID 166620112

About (10S,13S)-13-benzyl-10-[(2S)-butan-2-yl]-4-(1,3-dihydro-2-benzofuran-4-carbonyl)-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-(1,3-dihydro-2-benzofuran-4-carbonyl)-16-methyl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione (PubChem CID 166620112) has the molecular formula C32H40N6O4 and a molecular weight of 572.71 g/mol. Its IUPAC name is (10S,13S)-13-benzyl-10-[(2S)-butan-2-yl]-4-(1,3-dihydro-2-benzofuran-4-carbonyl)-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-(1,3-dihydro-2-benzofuran-4-carbonyl)-16-methyl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
• PubChem CID: 166620112
• Molecular Formula: C32H40N6O4
• Molecular Weight: 572.71 g/mol
• Exact Mass: 572.31
• IUPAC Name: (10S,13S)-13-benzyl-10-[(2S)-butan-2-yl]-4-(1,3-dihydro-2-benzofuran-4-carbonyl)-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)c2cccc3c2COC3)CCn2nc(C)nc2[C@H](Cc2ccccc2)NC1=O
• InChI: InChI=1S/C32H40N6O4/c1-4-21(2)29-31(40)34-27(18-23-10-6-5-7-11-23)30-33-22(3)36-38(30)17-16-37(15-9-14-28(39)35-29)32(41)25-13-8-12-24-19-42-20-26(24)25/h5-8,10-13,21,27,29H,4,9,14-20H2,1-3H3,(H,34,40)(H,35,39)/t21-,27-,29-/m0/s1
• InChIKey: GKPMDWDDYFWGCF-SSKOMTKWSA-N
• XLogP: 3.48
• TPSA: 118.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.71
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (10S,13S)-13-benzyl-10-[(2S)-butan-2-yl]-4-(1,3-dihydro-2-benzofuran-4-carbonyl)-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-(1,3-dihydro-2-benzofuran-4-carbonyl)-16-methyl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione (CID 166620112) is (10S,13S)-13-benzyl-10-[(2S)-butan-2-yl]-4-(1,3-dihydro-2-benzofuran-4-carbonyl)-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-(1,3-dihydro-2-benzofuran-4-carbonyl)-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-(1,3-dihydro-2-benzofuran-4-carbonyl)-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)c2cccc3c2COC3)CCn2nc(C)nc2[C@H](Cc2ccccc2)NC1=O.

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

The InChIKey is GKPMDWDDYFWGCF-SSKOMTKWSA-N. The full InChI is InChI=1S/C32H40N6O4/c1-4-21(2)29-31(40)34-27(18-23-10-6-5-7-11-23)30-33-22(3)36-38(30)17-16-37(15-9-14-28(39)35-29)32(41)25-13-8-12-24-19-42-20-26(24)25/h5-8,10-13,21,27,29H,4,9,14-20H2,1-3H3,(H,34,40)(H,35,39)/t21-,27-,29-/m0/s1.

What are the key properties of (10S,13S)-13-benzyl-10-[(2S)-butan-2-yl]-4-(1,3-dihydro-2-benzofuran-4-carbonyl)-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-(1,3-dihydro-2-benzofuran-4-carbonyl)-16-methyl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione has a molecular weight of 572.71 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (10S,13S)-13-benzyl-10-[(2S)-butan-2-yl]-4-(1,3-dihydro-2-benzofuran-4-carbonyl)-16-methyl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione is sourced from PubChem (CID 166620112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).