(7S,10R,13R)-7-(cyclohexylmethyl)-10-methyl-13-(2-methylpropyl)-1,6,9,12,15,18,19-heptazabicyclo[15.2.1]icosa-17(20),18-diene-5,8,11,14-tetrone

C25H41N7O4 — CID 131900538

About (7S,10R,13R)-7-(cyclohexylmethyl)-10-methyl-13-(2-methylpropyl)-1,6,9,12,15,18,19-heptazabicyclo[15.2.1]icosa-17(20),18-diene-5,8,11,14-tetrone

(7S,10R,13R)-7-(cyclohexylmethyl)-10-methyl-13-(2-methylpropyl)-1,6,9,12,15,18,19-heptazabicyclo[15.2.1]icosa-17(20),18-diene-5,8,11,14-tetrone (PubChem CID 131900538) has the molecular formula C25H41N7O4 and a molecular weight of 503.65 g/mol. Its IUPAC name is (7S,10R,13R)-7-(cyclohexylmethyl)-10-methyl-13-(2-methylpropyl)-1,6,9,12,15,18,19-heptazabicyclo[15.2.1]icosa-17(20),18-diene-5,8,11,14-tetrone.

Molecular Properties

• Compound Name: (7S,10R,13R)-7-(cyclohexylmethyl)-10-methyl-13-(2-methylpropyl)-1,6,9,12,15,18,19-heptazabicyclo[15.2.1]icosa-17(20),18-diene-5,8,11,14-tetrone
• PubChem CID: 131900538
• Molecular Formula: C25H41N7O4
• Molecular Weight: 503.65 g/mol
• Exact Mass: 503.32
• IUPAC Name: (7S,10R,13R)-7-(cyclohexylmethyl)-10-methyl-13-(2-methylpropyl)-1,6,9,12,15,18,19-heptazabicyclo[15.2.1]icosa-17(20),18-diene-5,8,11,14-tetrone
• SMILES: CC(C)C[C@H]1NC(=O)[C@@H](C)NC(=O)[C@H](CC2CCCCC2)NC(=O)CCCn2cc(nn2)CNC1=O
• InChI: InChI=1S/C25H41N7O4/c1-16(2)12-20-24(35)26-14-19-15-32(31-30-19)11-7-10-22(33)28-21(13-18-8-5-4-6-9-18)25(36)27-17(3)23(34)29-20/h15-18,20-21H,4-14H2,1-3H3,(H,26,35)(H,27,36)(H,28,33)(H,29,34)/t17-,20-,21+/m1/s1
• InChIKey: DXVKLBYJOJKXQM-UIFIKXQLSA-N
• XLogP: 1.18
• TPSA: 147.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.65
LogP ≤ 5	1.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (7S,10R,13R)-7-(cyclohexylmethyl)-10-methyl-13-(2-methylpropyl)-1,6,9,12,15,18,19-heptazabicyclo[15.2.1]icosa-17(20),18-diene-5,8,11,14-tetrone?

The IUPAC name of (7S,10R,13R)-7-(cyclohexylmethyl)-10-methyl-13-(2-methylpropyl)-1,6,9,12,15,18,19-heptazabicyclo[15.2.1]icosa-17(20),18-diene-5,8,11,14-tetrone (CID 131900538) is (7S,10R,13R)-7-(cyclohexylmethyl)-10-methyl-13-(2-methylpropyl)-1,6,9,12,15,18,19-heptazabicyclo[15.2.1]icosa-17(20),18-diene-5,8,11,14-tetrone.

What is the SMILES notation for (7S,10R,13R)-7-(cyclohexylmethyl)-10-methyl-13-(2-methylpropyl)-1,6,9,12,15,18,19-heptazabicyclo[15.2.1]icosa-17(20),18-diene-5,8,11,14-tetrone?

The canonical SMILES for (7S,10R,13R)-7-(cyclohexylmethyl)-10-methyl-13-(2-methylpropyl)-1,6,9,12,15,18,19-heptazabicyclo[15.2.1]icosa-17(20),18-diene-5,8,11,14-tetrone is CC(C)C[C@H]1NC(=O)[C@@H](C)NC(=O)[C@H](CC2CCCCC2)NC(=O)CCCn2cc(nn2)CNC1=O.

What is the InChIKey of (7S,10R,13R)-7-(cyclohexylmethyl)-10-methyl-13-(2-methylpropyl)-1,6,9,12,15,18,19-heptazabicyclo[15.2.1]icosa-17(20),18-diene-5,8,11,14-tetrone?

The InChIKey is DXVKLBYJOJKXQM-UIFIKXQLSA-N. The full InChI is InChI=1S/C25H41N7O4/c1-16(2)12-20-24(35)26-14-19-15-32(31-30-19)11-7-10-22(33)28-21(13-18-8-5-4-6-9-18)25(36)27-17(3)23(34)29-20/h15-18,20-21H,4-14H2,1-3H3,(H,26,35)(H,27,36)(H,28,33)(H,29,34)/t17-,20-,21+/m1/s1.

What are the key properties of (7S,10R,13R)-7-(cyclohexylmethyl)-10-methyl-13-(2-methylpropyl)-1,6,9,12,15,18,19-heptazabicyclo[15.2.1]icosa-17(20),18-diene-5,8,11,14-tetrone?

(7S,10R,13R)-7-(cyclohexylmethyl)-10-methyl-13-(2-methylpropyl)-1,6,9,12,15,18,19-heptazabicyclo[15.2.1]icosa-17(20),18-diene-5,8,11,14-tetrone has a molecular weight of 503.65 g/mol, XLogP of 1.18, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,10R,13R)-7-(cyclohexylmethyl)-10-methyl-13-(2-methylpropyl)-1,6,9,12,15,18,19-heptazabicyclo[15.2.1]icosa-17(20),18-diene-5,8,11,14-tetrone is sourced from PubChem (CID 131900538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).