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

C28H40N6O4 — CID 166623989

About (10S,13S)-13-benzyl-10-[(2S)-butan-2-yl]-16-methyl-4-[(2R)-oxolane-2-carbonyl]-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]-16-methyl-4-[(2R)-oxolane-2-carbonyl]-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione (PubChem CID 166623989) has the molecular formula C28H40N6O4 and a molecular weight of 524.67 g/mol. Its IUPAC name is (10S,13S)-13-benzyl-10-[(2S)-butan-2-yl]-16-methyl-4-[(2R)-oxolane-2-carbonyl]-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]-16-methyl-4-[(2R)-oxolane-2-carbonyl]-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
• PubChem CID: 166623989
• Molecular Formula: C28H40N6O4
• Molecular Weight: 524.67 g/mol
• Exact Mass: 524.31
• IUPAC Name: (10S,13S)-13-benzyl-10-[(2S)-butan-2-yl]-16-methyl-4-[(2R)-oxolane-2-carbonyl]-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)[C@H]2CCCO2)CCn2nc(C)nc2[C@H](Cc2ccccc2)NC1=O
• InChI: InChI=1S/C28H40N6O4/c1-4-19(2)25-27(36)30-22(18-21-10-6-5-7-11-21)26-29-20(3)32-34(26)16-15-33(14-8-13-24(35)31-25)28(37)23-12-9-17-38-23/h5-7,10-11,19,22-23,25H,4,8-9,12-18H2,1-3H3,(H,30,36)(H,31,35)/t19-,22-,23+,25-/m0/s1
• InChIKey: HSKVKRQLCPPLAY-DLRXVWRPSA-N
• XLogP: 2.32
• TPSA: 118.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.67
LogP ≤ 5	2.32
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]-16-methyl-4-[(2R)-oxolane-2-carbonyl]-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]-16-methyl-4-[(2R)-oxolane-2-carbonyl]-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione (CID 166623989) is (10S,13S)-13-benzyl-10-[(2S)-butan-2-yl]-16-methyl-4-[(2R)-oxolane-2-carbonyl]-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]-16-methyl-4-[(2R)-oxolane-2-carbonyl]-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]-16-methyl-4-[(2R)-oxolane-2-carbonyl]-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)[C@H]2CCCO2)CCn2nc(C)nc2[C@H](Cc2ccccc2)NC1=O.

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

The InChIKey is HSKVKRQLCPPLAY-DLRXVWRPSA-N. The full InChI is InChI=1S/C28H40N6O4/c1-4-19(2)25-27(36)30-22(18-21-10-6-5-7-11-21)26-29-20(3)32-34(26)16-15-33(14-8-13-24(35)31-25)28(37)23-12-9-17-38-23/h5-7,10-11,19,22-23,25H,4,8-9,12-18H2,1-3H3,(H,30,36)(H,31,35)/t19-,22-,23+,25-/m0/s1.

What are the key properties of (10S,13S)-13-benzyl-10-[(2S)-butan-2-yl]-16-methyl-4-[(2R)-oxolane-2-carbonyl]-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]-16-methyl-4-[(2R)-oxolane-2-carbonyl]-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione has a molecular weight of 524.67 g/mol, XLogP of 2.32, 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]-16-methyl-4-[(2R)-oxolane-2-carbonyl]-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione is sourced from PubChem (CID 166623989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).