(3S,9S,12R)-3-benzyl-7,12-dimethyl-13-(4-methylpentanoyl)-9-propan-2-yl-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11-tetrone

C29H45N5O5 — CID 135118448

About (3S,9S,12R)-3-benzyl-7,12-dimethyl-13-(4-methylpentanoyl)-9-propan-2-yl-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11-tetrone

(3S,9S,12R)-3-benzyl-7,12-dimethyl-13-(4-methylpentanoyl)-9-propan-2-yl-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11-tetrone (PubChem CID 135118448) has the molecular formula C29H45N5O5 and a molecular weight of 543.71 g/mol. Its IUPAC name is (3S,9S,12R)-3-benzyl-7,12-dimethyl-13-(4-methylpentanoyl)-9-propan-2-yl-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11-tetrone.

Molecular Properties

• Compound Name: (3S,9S,12R)-3-benzyl-7,12-dimethyl-13-(4-methylpentanoyl)-9-propan-2-yl-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11-tetrone
• PubChem CID: 135118448
• Molecular Formula: C29H45N5O5
• Molecular Weight: 543.71 g/mol
• Exact Mass: 543.34
• IUPAC Name: (3S,9S,12R)-3-benzyl-7,12-dimethyl-13-(4-methylpentanoyl)-9-propan-2-yl-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11-tetrone
• SMILES: CC(C)CCC(=O)N1CCCNC(=O)[C@H](Cc2ccccc2)NC(=O)CN(C)C(=O)[C@H](C(C)C)NC(=O)[C@H]1C
• InChI: InChI=1S/C29H45N5O5/c1-19(2)13-14-25(36)34-16-10-15-30-28(38)23(17-22-11-8-7-9-12-22)31-24(35)18-33(6)29(39)26(20(3)4)32-27(37)21(34)5/h7-9,11-12,19-21,23,26H,10,13-18H2,1-6H3,(H,30,38)(H,31,35)(H,32,37)/t21-,23+,26+/m1/s1
• InChIKey: NPHXJQHQJRVMRT-JJTGBXKASA-N
• XLogP: 1.49
• TPSA: 127.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.71
LogP ≤ 5	1.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S,9S,12R)-3-benzyl-7,12-dimethyl-13-(4-methylpentanoyl)-9-propan-2-yl-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11-tetrone?

The IUPAC name of (3S,9S,12R)-3-benzyl-7,12-dimethyl-13-(4-methylpentanoyl)-9-propan-2-yl-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11-tetrone (CID 135118448) is (3S,9S,12R)-3-benzyl-7,12-dimethyl-13-(4-methylpentanoyl)-9-propan-2-yl-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11-tetrone.

What is the SMILES notation for (3S,9S,12R)-3-benzyl-7,12-dimethyl-13-(4-methylpentanoyl)-9-propan-2-yl-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11-tetrone?

The canonical SMILES for (3S,9S,12R)-3-benzyl-7,12-dimethyl-13-(4-methylpentanoyl)-9-propan-2-yl-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11-tetrone is CC(C)CCC(=O)N1CCCNC(=O)[C@H](Cc2ccccc2)NC(=O)CN(C)C(=O)[C@H](C(C)C)NC(=O)[C@H]1C.

What is the InChIKey of (3S,9S,12R)-3-benzyl-7,12-dimethyl-13-(4-methylpentanoyl)-9-propan-2-yl-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11-tetrone?

The InChIKey is NPHXJQHQJRVMRT-JJTGBXKASA-N. The full InChI is InChI=1S/C29H45N5O5/c1-19(2)13-14-25(36)34-16-10-15-30-28(38)23(17-22-11-8-7-9-12-22)31-24(35)18-33(6)29(39)26(20(3)4)32-27(37)21(34)5/h7-9,11-12,19-21,23,26H,10,13-18H2,1-6H3,(H,30,38)(H,31,35)(H,32,37)/t21-,23+,26+/m1/s1.

What are the key properties of (3S,9S,12R)-3-benzyl-7,12-dimethyl-13-(4-methylpentanoyl)-9-propan-2-yl-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11-tetrone?

(3S,9S,12R)-3-benzyl-7,12-dimethyl-13-(4-methylpentanoyl)-9-propan-2-yl-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11-tetrone has a molecular weight of 543.71 g/mol, XLogP of 1.49, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,9S,12R)-3-benzyl-7,12-dimethyl-13-(4-methylpentanoyl)-9-propan-2-yl-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11-tetrone is sourced from PubChem (CID 135118448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).