N-[(6S,9R,12R,15S)-6-benzyl-4,9-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclooctadec-15-yl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide

C30H43N7O8 — CID 135116515

About N-[(6S,9R,12R,15S)-6-benzyl-4,9-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclooctadec-15-yl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide

N-[(6S,9R,12R,15S)-6-benzyl-4,9-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclooctadec-15-yl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide (PubChem CID 135116515) has the molecular formula C30H43N7O8 and a molecular weight of 629.72 g/mol. Its IUPAC name is N-[(6S,9R,12R,15S)-6-benzyl-4,9-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclooctadec-15-yl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide.

Molecular Properties

• Compound Name: N-[(6S,9R,12R,15S)-6-benzyl-4,9-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclooctadec-15-yl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• PubChem CID: 135116515
• Molecular Formula: C30H43N7O8
• Molecular Weight: 629.72 g/mol
• Exact Mass: 629.32
• IUPAC Name: N-[(6S,9R,12R,15S)-6-benzyl-4,9-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclooctadec-15-yl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• SMILES: CC(C)[C@H]1NC(=O)[C@@H](NC(=O)CN2CCOC2=O)CCCNC(=O)CN(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C)NC1=O
• InChI: InChI=1S/C30H43N7O8/c1-18(2)25-28(42)32-19(3)26(40)34-22(15-20-9-6-5-7-10-20)29(43)36(4)16-23(38)31-12-8-11-21(27(41)35-25)33-24(39)17-37-13-14-45-30(37)44/h5-7,9-10,18-19,21-22,25H,8,11-17H2,1-4H3,(H,31,38)(H,32,42)(H,33,39)(H,34,40)(H,35,41)/t19-,21+,22+,25-/m1/s1
• InChIKey: FEZIQVHHKNDXGV-TVPUMLRDSA-N
• XLogP: -1.34
• TPSA: 195.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.72
LogP ≤ 5	-1.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(6S,9R,12R,15S)-6-benzyl-4,9-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclooctadec-15-yl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide?

The IUPAC name of N-[(6S,9R,12R,15S)-6-benzyl-4,9-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclooctadec-15-yl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide (CID 135116515) is N-[(6S,9R,12R,15S)-6-benzyl-4,9-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclooctadec-15-yl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide.

What is the SMILES notation for N-[(6S,9R,12R,15S)-6-benzyl-4,9-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclooctadec-15-yl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide?

The canonical SMILES for N-[(6S,9R,12R,15S)-6-benzyl-4,9-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclooctadec-15-yl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide is CC(C)[C@H]1NC(=O)[C@@H](NC(=O)CN2CCOC2=O)CCCNC(=O)CN(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C)NC1=O.

What is the InChIKey of N-[(6S,9R,12R,15S)-6-benzyl-4,9-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclooctadec-15-yl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide?

The InChIKey is FEZIQVHHKNDXGV-TVPUMLRDSA-N. The full InChI is InChI=1S/C30H43N7O8/c1-18(2)25-28(42)32-19(3)26(40)34-22(15-20-9-6-5-7-10-20)29(43)36(4)16-23(38)31-12-8-11-21(27(41)35-25)33-24(39)17-37-13-14-45-30(37)44/h5-7,9-10,18-19,21-22,25H,8,11-17H2,1-4H3,(H,31,38)(H,32,42)(H,33,39)(H,34,40)(H,35,41)/t19-,21+,22+,25-/m1/s1.

What are the key properties of N-[(6S,9R,12R,15S)-6-benzyl-4,9-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclooctadec-15-yl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide?

N-[(6S,9R,12R,15S)-6-benzyl-4,9-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclooctadec-15-yl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide has a molecular weight of 629.72 g/mol, XLogP of -1.34, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6S,9R,12R,15S)-6-benzyl-4,9-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclooctadec-15-yl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide is sourced from PubChem (CID 135116515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).