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-methoxyacetamide

C28H42N6O7 — CID 135104765

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-methoxyacetamide

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-methoxyacetamide (PubChem CID 135104765) has the molecular formula C28H42N6O7 and a molecular weight of 574.68 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-methoxyacetamide.

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-methoxyacetamide
• PubChem CID: 135104765
• Molecular Formula: C28H42N6O7
• Molecular Weight: 574.68 g/mol
• Exact Mass: 574.31
• 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-methoxyacetamide
• SMILES: COCC(=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/C28H42N6O7/c1-17(2)24-27(39)30-18(3)25(37)32-21(14-19-10-7-6-8-11-19)28(40)34(4)15-22(35)29-13-9-12-20(26(38)33-24)31-23(36)16-41-5/h6-8,10-11,17-18,20-21,24H,9,12-16H2,1-5H3,(H,29,35)(H,30,39)(H,31,36)(H,32,37)(H,33,38)/t18-,20+,21+,24-/m1/s1
• InChIKey: NMOOVNSGSYQIMQ-KDNSLJGTSA-N
• XLogP: -1.14
• TPSA: 175.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.68
LogP ≤ 5	-1.14
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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-methoxyacetamide?

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-methoxyacetamide (CID 135104765) 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-methoxyacetamide.

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-methoxyacetamide?

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-methoxyacetamide is COCC(=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]-2-methoxyacetamide?

The InChIKey is NMOOVNSGSYQIMQ-KDNSLJGTSA-N. The full InChI is InChI=1S/C28H42N6O7/c1-17(2)24-27(39)30-18(3)25(37)32-21(14-19-10-7-6-8-11-19)28(40)34(4)15-22(35)29-13-9-12-20(26(38)33-24)31-23(36)16-41-5/h6-8,10-11,17-18,20-21,24H,9,12-16H2,1-5H3,(H,29,35)(H,30,39)(H,31,36)(H,32,37)(H,33,38)/t18-,20+,21+,24-/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-methoxyacetamide?

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-methoxyacetamide has a molecular weight of 574.68 g/mol, XLogP of -1.14, 6 rotatable bonds, 5 hydrogen bond donors, and 7 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-methoxyacetamide is sourced from PubChem (CID 135104765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).