(2R,5S,8S)-14-(2-methoxyacetyl)-5-[(4-methoxyphenyl)methyl]-7,8-dimethyl-2-(2-methylpropyl)-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone

C30H47N5O7 — CID 135096050

About (2R,5S,8S)-14-(2-methoxyacetyl)-5-[(4-methoxyphenyl)methyl]-7,8-dimethyl-2-(2-methylpropyl)-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone

(2R,5S,8S)-14-(2-methoxyacetyl)-5-[(4-methoxyphenyl)methyl]-7,8-dimethyl-2-(2-methylpropyl)-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone (PubChem CID 135096050) has the molecular formula C30H47N5O7 and a molecular weight of 589.73 g/mol. Its IUPAC name is (2R,5S,8S)-14-(2-methoxyacetyl)-5-[(4-methoxyphenyl)methyl]-7,8-dimethyl-2-(2-methylpropyl)-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone.

Molecular Properties

• Compound Name: (2R,5S,8S)-14-(2-methoxyacetyl)-5-[(4-methoxyphenyl)methyl]-7,8-dimethyl-2-(2-methylpropyl)-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone
• PubChem CID: 135096050
• Molecular Formula: C30H47N5O7
• Molecular Weight: 589.73 g/mol
• Exact Mass: 589.35
• IUPAC Name: (2R,5S,8S)-14-(2-methoxyacetyl)-5-[(4-methoxyphenyl)methyl]-7,8-dimethyl-2-(2-methylpropyl)-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone
• SMILES: COCC(=O)N1CCCNC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)[C@@H](CC(C)C)NC(=O)CCC1
• InChI: InChI=1S/C30H47N5O7/c1-20(2)17-24-29(39)33-25(18-22-10-12-23(42-6)13-11-22)30(40)34(4)21(3)28(38)31-14-8-16-35(27(37)19-41-5)15-7-9-26(36)32-24/h10-13,20-21,24-25H,7-9,14-19H2,1-6H3,(H,31,38)(H,32,36)(H,33,39)/t21-,24+,25-/m0/s1
• InChIKey: HMMSUDVUVZBNPY-GPUOULLFSA-N
• XLogP: 0.88
• TPSA: 146.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.73
LogP ≤ 5	0.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R,5S,8S)-14-(2-methoxyacetyl)-5-[(4-methoxyphenyl)methyl]-7,8-dimethyl-2-(2-methylpropyl)-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone?

The IUPAC name of (2R,5S,8S)-14-(2-methoxyacetyl)-5-[(4-methoxyphenyl)methyl]-7,8-dimethyl-2-(2-methylpropyl)-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone (CID 135096050) is (2R,5S,8S)-14-(2-methoxyacetyl)-5-[(4-methoxyphenyl)methyl]-7,8-dimethyl-2-(2-methylpropyl)-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone.

What is the SMILES notation for (2R,5S,8S)-14-(2-methoxyacetyl)-5-[(4-methoxyphenyl)methyl]-7,8-dimethyl-2-(2-methylpropyl)-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone?

The canonical SMILES for (2R,5S,8S)-14-(2-methoxyacetyl)-5-[(4-methoxyphenyl)methyl]-7,8-dimethyl-2-(2-methylpropyl)-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone is COCC(=O)N1CCCNC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)[C@@H](CC(C)C)NC(=O)CCC1.

What is the InChIKey of (2R,5S,8S)-14-(2-methoxyacetyl)-5-[(4-methoxyphenyl)methyl]-7,8-dimethyl-2-(2-methylpropyl)-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone?

The InChIKey is HMMSUDVUVZBNPY-GPUOULLFSA-N. The full InChI is InChI=1S/C30H47N5O7/c1-20(2)17-24-29(39)33-25(18-22-10-12-23(42-6)13-11-22)30(40)34(4)21(3)28(38)31-14-8-16-35(27(37)19-41-5)15-7-9-26(36)32-24/h10-13,20-21,24-25H,7-9,14-19H2,1-6H3,(H,31,38)(H,32,36)(H,33,39)/t21-,24+,25-/m0/s1.

What are the key properties of (2R,5S,8S)-14-(2-methoxyacetyl)-5-[(4-methoxyphenyl)methyl]-7,8-dimethyl-2-(2-methylpropyl)-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone?

(2R,5S,8S)-14-(2-methoxyacetyl)-5-[(4-methoxyphenyl)methyl]-7,8-dimethyl-2-(2-methylpropyl)-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone has a molecular weight of 589.73 g/mol, XLogP of 0.88, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S,8S)-14-(2-methoxyacetyl)-5-[(4-methoxyphenyl)methyl]-7,8-dimethyl-2-(2-methylpropyl)-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone is sourced from PubChem (CID 135096050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).