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]-4-methylpentanamide

C31H48N6O6 — CID 135104199

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]-4-methylpentanamide

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]-4-methylpentanamide (PubChem CID 135104199) has the molecular formula C31H48N6O6 and a molecular weight of 600.76 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]-4-methylpentanamide.

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]-4-methylpentanamide
• PubChem CID: 135104199
• Molecular Formula: C31H48N6O6
• Molecular Weight: 600.76 g/mol
• Exact Mass: 600.36
• 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]-4-methylpentanamide
• SMILES: CC(C)CCC(=O)N[C@H]1CCCNC(=O)CN(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C)NC(=O)[C@@H](C(C)C)NC1=O
• InChI: InChI=1S/C31H48N6O6/c1-19(2)14-15-25(38)34-23-13-10-16-32-26(39)18-37(6)31(43)24(17-22-11-8-7-9-12-22)35-28(40)21(5)33-30(42)27(20(3)4)36-29(23)41/h7-9,11-12,19-21,23-24,27H,10,13-18H2,1-6H3,(H,32,39)(H,33,42)(H,34,38)(H,35,40)(H,36,41)/t21-,23+,24+,27-/m1/s1
• InChIKey: QFOCNCPKHNZPGW-VHENIMGFSA-N
• XLogP: 0.65
• TPSA: 165.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.76
LogP ≤ 5	0.65
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

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]-4-methylpentanamide?

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]-4-methylpentanamide (CID 135104199) 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]-4-methylpentanamide.

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]-4-methylpentanamide?

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]-4-methylpentanamide is CC(C)CCC(=O)N[C@H]1CCCNC(=O)CN(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C)NC(=O)[C@@H](C(C)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]-4-methylpentanamide?

The InChIKey is QFOCNCPKHNZPGW-VHENIMGFSA-N. The full InChI is InChI=1S/C31H48N6O6/c1-19(2)14-15-25(38)34-23-13-10-16-32-26(39)18-37(6)31(43)24(17-22-11-8-7-9-12-22)35-28(40)21(5)33-30(42)27(20(3)4)36-29(23)41/h7-9,11-12,19-21,23-24,27H,10,13-18H2,1-6H3,(H,32,39)(H,33,42)(H,34,38)(H,35,40)(H,36,41)/t21-,23+,24+,27-/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]-4-methylpentanamide?

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]-4-methylpentanamide has a molecular weight of 600.76 g/mol, XLogP of 0.65, 7 rotatable bonds, 5 hydrogen bond donors, and 6 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]-4-methylpentanamide is sourced from PubChem (CID 135104199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).